ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C49H46Cl2N10O4 — CID 158154832

IUPACethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc(CCl)c3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.COC(=O)c1cnn(-c2cccc(-c3cccc(CCl)c3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C25H24ClN5O2.C24H22ClN5O2/c1-3-33-25(32)22-14-27-31(24(22)21-12-20(21)23-15-30(2)29-28-23)19-9-5-8-18(11-19)17-7-4-6-16(10-17)13-26;1-29-14-22(27-28-29)19-11-20(19)23-21(24(31)32-2)13-26-30(23)18-8-4-7-17(10-18)16-6-3-5-15(9-16)12-25/h4-11,14-15,20-21H,3,12-13H2,1-2H3;3-10,13-14,19-20H,11-12H2,1-2H3/t20-,21-;19-,20-/m11/s1
InChIKeyFVNYXSQYOUOSRX-JILBXKPRSA-N
MW909.88 g/mol
LogP9.32
Rot. Bonds13

About ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 158154832) has the molecular formula C49H46Cl2N10O4 and a molecular weight of 909.88 g/mol. Its IUPAC name is ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
PubChem CID158154832
Molecular FormulaC49H46Cl2N10O4
Molecular Weight909.88 g/mol
Exact Mass908.31
IUPAC Nameethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(-c3cccc(CCl)c3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.COC(=O)c1cnn(-c2cccc(-c3cccc(CCl)c3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C25H24ClN5O2.C24H22ClN5O2/c1-3-33-25(32)22-14-27-31(24(22)21-12-20(21)23-15-30(2)29-28-23)19-9-5-8-18(11-19)17-7-4-6-16(10-17)13-26;1-29-14-22(27-28-29)19-11-20(19)23-21(24(31)32-2)13-26-30(23)18-8-4-7-17(10-18)16-6-3-5-15(9-16)12-25/h4-11,14-15,20-21H,3,12-13H2,1-2H3;3-10,13-14,19-20H,11-12H2,1-2H3/t20-,21-;19-,20-/m11/s1
InChIKeyFVNYXSQYOUOSRX-JILBXKPRSA-N
XLogP9.32
TPSA149.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.88
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 135124275
ethyl 1-[3-(3-hydrazinylphenyl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 139351705
ethyl 1-[3-[2-fluoro-3-(hydroxymethyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 129025326
[3-[4-methoxycarbonyl-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid;[3-[4-methoxycarbonyl-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]boronic acid
CID 162059619
methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754740
ethyl 1-[3-[2-fluoro-3-(piperidine-1-carbonyl)phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 129025489
1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one
CID 129024774
ethyl 1-[3-[3-(3,5-dimethylpiperidine-1-carbonyl)-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754869
ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754409
ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 140918716
ethyl 1-[3-[2-fluoro-3-(oxan-4-yloxy)phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754198
1-[3-[3-[4-(1-ethoxyethenyl)-5-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-1-yl]phenyl]phenyl]-6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazole
CID 129025066

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 158154832) is ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc(CCl)c3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.COC(=O)c1cnn(-c2cccc(-c3cccc(CCl)c3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.
What is the InChIKey of ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The InChIKey is FVNYXSQYOUOSRX-JILBXKPRSA-N. The full InChI is InChI=1S/C25H24ClN5O2.C24H22ClN5O2/c1-3-33-25(32)22-14-27-31(24(22)21-12-20(21)23-15-30(2)29-28-23)19-9-5-8-18(11-19)17-7-4-6-16(10-17)13-26;1-29-14-22(27-28-29)19-11-20(19)23-21(24(31)32-2)13-26-30(23)18-8-4-7-17(10-18)16-6-3-5-15(9-16)12-25/h4-11,14-15,20-21H,3,12-13H2,1-2H3;3-10,13-14,19-20H,11-12H2,1-2H3/t20-,21-;19-,20-/m11/s1.
What are the key properties of ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 909.88 g/mol, XLogP of 9.32, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 158154832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).