tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate

C43H58Cl2N10O7 — CID 160757220

IUPACtert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2n[nH]c(C(=O)NN)c2Cc2ccccc2Cl)C1.COC(=O)c1[nH]nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1ccccc1Cl
InChIInChI=1S/C22H29ClN4O4.C21H29ClN6O3/c1-22(2,3)31-21(29)24-15-9-7-11-27(13-15)19-16(18(25-26-19)20(28)30-4)12-14-8-5-6-10-17(14)23;1-21(2,3)31-20(30)24-14-8-6-10-28(12-14)18-15(17(26-27-18)19(29)25-23)11-13-7-4-5-9-16(13)22/h5-6,8,10,15H,7,9,11-13H2,1-4H3,(H,24,29)(H,25,26);4-5,7,9,14H,6,8,10-12,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,27)/t15-;14-/m11/s1
InChIKeyRXPAQLOYFQFTAT-DNYRVLSESA-N
MW897.91 g/mol
LogP6.68
Rot. Bonds10

About tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate

tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate (PubChem CID 160757220) has the molecular formula C43H58Cl2N10O7 and a molecular weight of 897.91 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate
PubChem CID160757220
Molecular FormulaC43H58Cl2N10O7
Molecular Weight897.91 g/mol
Exact Mass896.39
IUPAC Nametert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2n[nH]c(C(=O)NN)c2Cc2ccccc2Cl)C1.COC(=O)c1[nH]nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1ccccc1Cl
InChIInChI=1S/C22H29ClN4O4.C21H29ClN6O3/c1-22(2,3)31-21(29)24-15-9-7-11-27(13-15)19-16(18(25-26-19)20(28)30-4)12-14-8-5-6-10-17(14)23;1-21(2,3)31-20(30)24-14-8-6-10-28(12-14)18-15(17(26-27-18)19(29)25-23)11-13-7-4-5-9-16(13)22/h5-6,8,10,15H,7,9,11-13H2,1-4H3,(H,24,29)(H,25,26);4-5,7,9,14H,6,8,10-12,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,27)/t15-;14-/m11/s1
InChIKeyRXPAQLOYFQFTAT-DNYRVLSESA-N
XLogP6.68
TPSA221.92 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500897.91
LogP ≤ 56.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid
CID 58853875
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853978
ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 58874370
(2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 69434115
ethane;ethyl 3-[(2-chlorophenyl)methyl]-5-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 143054247
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853972
tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
CID 159182861
3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 58874291
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-3-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853896
ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate
CID 143010452
ethyl 1-[(2-chlorophenyl)methyl]-4-cyano-3-methyl-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrrole-2-carboxylate
CID 143310372
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate (CID 160757220) is tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2n[nH]c(C(=O)NN)c2Cc2ccccc2Cl)C1.COC(=O)c1[nH]nc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is RXPAQLOYFQFTAT-DNYRVLSESA-N. The full InChI is InChI=1S/C22H29ClN4O4.C21H29ClN6O3/c1-22(2,3)31-21(29)24-15-9-7-11-27(13-15)19-16(18(25-26-19)20(28)30-4)12-14-8-5-6-10-17(14)23;1-21(2,3)31-20(30)24-14-8-6-10-28(12-14)18-15(17(26-27-18)19(29)25-23)11-13-7-4-5-9-16(13)22/h5-6,8,10,15H,7,9,11-13H2,1-4H3,(H,24,29)(H,25,26);4-5,7,9,14H,6,8,10-12,23H2,1-3H3,(H,24,30)(H,25,29)(H,26,27)/t15-;14-/m11/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate?
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 897.91 g/mol, XLogP of 6.68, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 160757220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).