1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide

C25H29ClN4O — CID 34450856

IUPAC1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C25H29ClN4O/c1-18-24(19(2)30(28-18)17-21-10-4-5-12-23(21)26)25(31)27-22-11-8-9-20(15-22)16-29-13-6-3-7-14-29/h4-5,8-12,15H,3,6-7,13-14,16-17H2,1-2H3,(H,27,31)
InChIKeyZTZQMUIXLRBJIK-UHFFFAOYSA-N
MW436.99 g/mol
LogP5.44
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 34450856) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide
PubChem CID34450856
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C25H29ClN4O/c1-18-24(19(2)30(28-18)17-21-10-4-5-12-23(21)26)25(31)27-22-11-8-9-20(15-22)16-29-13-6-3-7-14-29/h4-5,8-12,15H,3,6-7,13-14,16-17H2,1-2H3,(H,27,31)
InChIKeyZTZQMUIXLRBJIK-UHFFFAOYSA-N
XLogP5.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(3-nitrophenyl)pyrazole-4-carboxamide
CID 29200340
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(1-methyltetrazol-5-yl)phenyl]pyrazole-4-carboxamide
CID 26122764
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
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1-[[3-[(1-benzyl-5-chloro-3-methylpyrazole-4-carbonyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 55768096
3-(2-chlorophenyl)-5-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 78864773
1-benzyl-N-[3-(carbamoylamino)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55539291
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
5-chloro-1-[(2-chlorophenyl)methyl]-3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide
CID 29212793
1-[(2-chlorophenyl)methyl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 26521113
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472126

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide (CID 34450856) is 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is ZTZQMUIXLRBJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-18-24(19(2)30(28-18)17-21-10-4-5-12-23(21)26)25(31)27-22-11-8-9-20(15-22)16-29-13-6-3-7-14-29/h4-5,8-12,15H,3,6-7,13-14,16-17H2,1-2H3,(H,27,31).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 436.99 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[3-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 34450856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).