5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide

C30H38ClN5O — CID 91391061

IUPAC5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCN(C)c1cccc(N(C(=O)c2cnn(C)c2Cl)C2CCN([C@@H]3CCCC[C@@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C30H38ClN5O/c1-33(2)24-12-9-13-25(20-24)36(30(37)27-21-32-34(3)29(27)31)23-16-18-35(19-17-23)28-15-8-7-14-26(28)22-10-5-4-6-11-22/h4-6,9-13,20-21,23,26,28H,7-8,14-19H2,1-3H3/t26-,28-/m1/s1
InChIKeyQXOUGDIHAIVWSO-IXCJQBJRSA-N
MW520.12 g/mol
LogP5.98
Rot. Bonds6

About 5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide

5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 91391061) has the molecular formula C30H38ClN5O and a molecular weight of 520.12 g/mol. Its IUPAC name is 5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID91391061
Molecular FormulaC30H38ClN5O
Molecular Weight520.12 g/mol
Exact Mass519.28
IUPAC Name5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCN(C)c1cccc(N(C(=O)c2cnn(C)c2Cl)C2CCN([C@@H]3CCCC[C@@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C30H38ClN5O/c1-33(2)24-12-9-13-25(20-24)36(30(37)27-21-32-34(3)29(27)31)23-16-18-35(19-17-23)28-15-8-7-14-26(28)22-10-5-4-6-11-22/h4-6,9-13,20-21,23,26,28H,7-8,14-19H2,1-3H3/t26-,28-/m1/s1
InChIKeyQXOUGDIHAIVWSO-IXCJQBJRSA-N
XLogP5.98
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.12
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 91391061) is 5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide is CN(C)c1cccc(N(C(=O)c2cnn(C)c2Cl)C2CCN([C@@H]3CCCC[C@@H]3c3ccccc3)CC2)c1.
What is the InChIKey of 5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is QXOUGDIHAIVWSO-IXCJQBJRSA-N. The full InChI is InChI=1S/C30H38ClN5O/c1-33(2)24-12-9-13-25(20-24)36(30(37)27-21-32-34(3)29(27)31)23-16-18-35(19-17-23)28-15-8-7-14-26(28)22-10-5-4-6-11-22/h4-6,9-13,20-21,23,26,28H,7-8,14-19H2,1-3H3/t26-,28-/m1/s1.
What are the key properties of 5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide?
5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 520.12 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(dimethylamino)phenyl]-1-methyl-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 91391061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).