1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

C28H37ClN6O — CID 146053080

IUPAC1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCc1ccc(-n2ncc(C(=O)NCCN3CCN(c4ccccc4)CC3)c2C2CCNCC2)cc1.Cl
InChIInChI=1S/C28H36N6O.ClH/c1-22-7-9-25(10-8-22)34-27(23-11-13-29-14-12-23)26(21-31-34)28(35)30-15-16-32-17-19-33(20-18-32)24-5-3-2-4-6-24;/h2-10,21,23,29H,11-20H2,1H3,(H,30,35);1H
InChIKeyGVNPKMJGERHWAC-UHFFFAOYSA-N
MW509.10 g/mol
LogP3.62
Rot. Bonds7

About 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (PubChem CID 146053080) has the molecular formula C28H37ClN6O and a molecular weight of 509.10 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
PubChem CID146053080
Molecular FormulaC28H37ClN6O
Molecular Weight509.10 g/mol
Exact Mass508.27
IUPAC Name1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCc1ccc(-n2ncc(C(=O)NCCN3CCN(c4ccccc4)CC3)c2C2CCNCC2)cc1.Cl
InChIInChI=1S/C28H36N6O.ClH/c1-22-7-9-25(10-8-22)34-27(23-11-13-29-14-12-23)26(21-31-34)28(35)30-15-16-32-17-19-33(20-18-32)24-5-3-2-4-6-24;/h2-10,21,23,29H,11-20H2,1H3,(H,30,35);1H
InChIKeyGVNPKMJGERHWAC-UHFFFAOYSA-N
XLogP3.62
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.10
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20918588
[1-(4-methylphenyl)-5-piperidin-4-ylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone;hydrochloride
CID 146059766
[1-(4-methylphenyl)-5-piperidin-4-ylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 20953845
tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280417
N-(2-ethylphenyl)-1-(4-methylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146051701
N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053303
N-cyclohexyl-1-(4-methylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20918586
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924239
1-(3-fluorophenyl)-N-(2-phenylethyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053363
N-(2,4-dimethylphenyl)-1-(4-methylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146059758
tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280439
[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride
CID 146053307

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (CID 146053080) is 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is Cc1ccc(-n2ncc(C(=O)NCCN3CCN(c4ccccc4)CC3)c2C2CCNCC2)cc1.Cl.
What is the InChIKey of 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is GVNPKMJGERHWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O.ClH/c1-22-7-9-25(10-8-22)34-27(23-11-13-29-14-12-23)26(21-31-34)28(35)30-15-16-32-17-19-33(20-18-32)24-5-3-2-4-6-24;/h2-10,21,23,29H,11-20H2,1H3,(H,30,35);1H.
What are the key properties of 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 509.10 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 146053080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).