N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

C24H28ClN4O+ — CID 8590207

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27ClN4O/c1-17-23(18(2)29(27-17)22-6-4-3-5-7-22)24(30)26-21-12-14-28(15-13-21)16-19-8-10-20(25)11-9-19/h3-11,21H,12-16H2,1-2H3,(H,26,30)/p+1
InChIKeyAXPJLPINYAIALV-UHFFFAOYSA-O
MW423.97 g/mol
LogP3.12
Rot. Bonds5

About N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 8590207) has the molecular formula C24H28ClN4O+ and a molecular weight of 423.97 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID8590207
Molecular FormulaC24H28ClN4O+
Molecular Weight423.97 g/mol
Exact Mass423.19
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27ClN4O/c1-17-23(18(2)29(27-17)22-6-4-3-5-7-22)24(30)26-21-12-14-28(15-13-21)16-19-8-10-20(25)11-9-19/h3-11,21H,12-16H2,1-2H3,(H,26,30)/p+1
InChIKeyAXPJLPINYAIALV-UHFFFAOYSA-O
XLogP3.12
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-2,5-dimethylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (CID 8590207) is N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is AXPJLPINYAIALV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27ClN4O/c1-17-23(18(2)29(27-17)22-6-4-3-5-7-22)24(30)26-21-12-14-28(15-13-21)16-19-8-10-20(25)11-9-19/h3-11,21H,12-16H2,1-2H3,(H,26,30)/p+1.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 423.97 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 8590207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).