4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide

C107H117Cl6N19O4S2 — CID 157441167

IUPAC4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide
SMILESCc1c(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)ccnc1S(C)(=O)=O.Clc1cc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)cc(Cl)n1.Clc1cncc(Cl)c1CN1CCC(c2[nH]ncc2Cc2ccccc2)CC1.Clc1nccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c1Cl.O=S=O.c1ccc(CCN2CC(c3[nH]ncc3Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H28N4O2S.3C21H22Cl2N4.C21H23N3.O2S/c1-17-20(8-11-24-23(17)30(2,28)29)16-27-12-9-19(10-13-27)22-21(15-25-26-22)14-18-6-4-3-5-7-18;22-19-17(6-9-24-21(19)23)14-27-10-7-16(8-11-27)20-18(13-25-26-20)12-15-4-2-1-3-5-15;22-19-11-16(12-20(23)25-19)14-27-8-6-17(7-9-27)21-18(13-24-26-21)10-15-4-2-1-3-5-15;22-19-12-24-13-20(23)18(19)14-27-8-6-16(7-9-27)21-17(11-25-26-21)10-15-4-2-1-3-5-15;1-3-7-17(8-4-1)11-12-24-15-20(16-24)21-19(14-22-23-21)13-18-9-5-2-6-10-18;1-3-2/h3-8,11,15,19H,9-10,12-14,16H2,1-2H3,(H,25,26);1-6,9,13,16H,7-8,10-12,14H2,(H,25,26);1-5,11-13,17H,6-10,14H2,(H,24,26);1-5,11-13,16H,6-10,14H2,(H,25,26);1-10,14,20H,11-13,15-16H2,(H,22,23);
InChIKeyBRRPGDPPDZPPND-UHFFFAOYSA-N
MW2010.09 g/mol
LogP21.70
Rot. Bonds27

About 4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide

4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide (PubChem CID 157441167) has the molecular formula C107H117Cl6N19O4S2 and a molecular weight of 2010.09 g/mol. Its IUPAC name is 4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide.

Molecular Properties

Compound Name4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide
PubChem CID157441167
Molecular FormulaC107H117Cl6N19O4S2
Molecular Weight2010.09 g/mol
Exact Mass2005.71
IUPAC Name4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide
SMILESCc1c(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)ccnc1S(C)(=O)=O.Clc1cc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)cc(Cl)n1.Clc1cncc(Cl)c1CN1CCC(c2[nH]ncc2Cc2ccccc2)CC1.Clc1nccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c1Cl.O=S=O.c1ccc(CCN2CC(c3[nH]ncc3Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H28N4O2S.3C21H22Cl2N4.C21H23N3.O2S/c1-17-20(8-11-24-23(17)30(2,28)29)16-27-12-9-19(10-13-27)22-21(15-25-26-22)14-18-6-4-3-5-7-18;22-19-17(6-9-24-21(19)23)14-27-10-7-16(8-11-27)20-18(13-25-26-20)12-15-4-2-1-3-5-15;22-19-11-16(12-20(23)25-19)14-27-8-6-17(7-9-27)21-18(13-24-26-21)10-15-4-2-1-3-5-15;22-19-12-24-13-20(23)18(19)14-27-8-6-16(7-9-27)21-17(11-25-26-21)10-15-4-2-1-3-5-15;1-3-7-17(8-4-1)11-12-24-15-20(16-24)21-19(14-22-23-21)13-18-9-5-2-6-10-18;1-3-2/h3-8,11,15,19H,9-10,12-14,16H2,1-2H3,(H,25,26);1-6,9,13,16H,7-8,10-12,14H2,(H,25,26);1-5,11-13,17H,6-10,14H2,(H,24,26);1-5,11-13,16H,6-10,14H2,(H,25,26);1-10,14,20H,11-13,15-16H2,(H,22,23);
InChIKeyBRRPGDPPDZPPND-UHFFFAOYSA-N
XLogP21.70
TPSA279.44 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002010.09
LogP ≤ 521.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide with MolForge

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Related Compounds

4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine
CID 144962038
4-[[3-(4-benzyl-1H-pyrazol-5-yl)azetidin-1-yl]methyl]-3-chloropyridine;4-[[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-chloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methylpyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-methylsulfonylpyridine;4-[[3-(4-benzyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-3-chloropyridine;sulfur dioxide
CID 158198400
4-benzyl-5-(1-benzylazetidin-3-yl)-1H-pyrazole;1-benzyl-3-(4-benzyl-1H-pyrazol-5-yl)piperidine;1-benzyl-4-(5-benzyl-1H-pyrazol-4-yl)piperidine;4-benzyl-5-(1-benzylpyrrolidin-3-yl)-1H-pyrazole;4-[[4-(5-benzyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]-3-chloropyridine;4-[[4-(5-benzyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]pyridine;4-[[4-(5-benzyl-2H-triazol-4-yl)piperidin-1-yl]methyl]pyridine
CID 158754291

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide?
The IUPAC name of 4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide (CID 157441167) is 4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide.
What is the SMILES notation for 4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide?
The canonical SMILES for 4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide is Cc1c(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)ccnc1S(C)(=O)=O.Clc1cc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)cc(Cl)n1.Clc1cncc(Cl)c1CN1CCC(c2[nH]ncc2Cc2ccccc2)CC1.Clc1nccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)c1Cl.O=S=O.c1ccc(CCN2CC(c3[nH]ncc3Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide?
The InChIKey is BRRPGDPPDZPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S.3C21H22Cl2N4.C21H23N3.O2S/c1-17-20(8-11-24-23(17)30(2,28)29)16-27-12-9-19(10-13-27)22-21(15-25-26-22)14-18-6-4-3-5-7-18;22-19-17(6-9-24-21(19)23)14-27-10-7-16(8-11-27)20-18(13-25-26-20)12-15-4-2-1-3-5-15;22-19-11-16(12-20(23)25-19)14-27-8-6-17(7-9-27)21-18(13-24-26-21)10-15-4-2-1-3-5-15;22-19-12-24-13-20(23)18(19)14-27-8-6-16(7-9-27)21-17(11-25-26-21)10-15-4-2-1-3-5-15;1-3-7-17(8-4-1)11-12-24-15-20(16-24)21-19(14-22-23-21)13-18-9-5-2-6-10-18;1-3-2/h3-8,11,15,19H,9-10,12-14,16H2,1-2H3,(H,25,26);1-6,9,13,16H,7-8,10-12,14H2,(H,25,26);1-5,11-13,17H,6-10,14H2,(H,24,26);1-5,11-13,16H,6-10,14H2,(H,25,26);1-10,14,20H,11-13,15-16H2,(H,22,23);.
What are the key properties of 4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide?
4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide has a molecular weight of 2010.09 g/mol, XLogP of 21.70, 27 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-[1-(2-phenylethyl)azetidin-3-yl]-1H-pyrazole;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,3-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2,6-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3,5-dichloropyridine;4-[[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-3-methyl-2-methylsulfonylpyridine;sulfur dioxide is sourced from PubChem (CID 157441167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).