2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one

C18H23ClN4O — CID 136534142

IUPAC2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one
SMILES[H]/N=C(/c1c(C)[nH]n(Cc2ccccc2Cl)c1=O)N1CCC(C)CC1
InChIInChI=1S/C18H23ClN4O/c1-12-7-9-22(10-8-12)17(20)16-13(2)21-23(18(16)24)11-14-5-3-4-6-15(14)19/h3-6,12,20-21H,7-11H2,1-2H3/b20-17-
InChIKeyLKTSGXASODXNPQ-JZJYNLBNSA-N
MW346.86 g/mol
LogP3.24
Rot. Bonds3

About 2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one

2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one (PubChem CID 136534142) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one
PubChem CID136534142
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one
SMILES[H]/N=C(/c1c(C)[nH]n(Cc2ccccc2Cl)c1=O)N1CCC(C)CC1
InChIInChI=1S/C18H23ClN4O/c1-12-7-9-22(10-8-12)17(20)16-13(2)21-23(18(16)24)11-14-5-3-4-6-15(14)19/h3-6,12,20-21H,7-11H2,1-2H3/b20-17-
InChIKeyLKTSGXASODXNPQ-JZJYNLBNSA-N
XLogP3.24
TPSA64.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one (CID 136534142) is 2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one is [H]/N=C(/c1c(C)[nH]n(Cc2ccccc2Cl)c1=O)N1CCC(C)CC1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one?
The InChIKey is LKTSGXASODXNPQ-JZJYNLBNSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-12-7-9-22(10-8-12)17(20)16-13(2)21-23(18(16)24)11-14-5-3-4-6-15(14)19/h3-6,12,20-21H,7-11H2,1-2H3/b20-17-.
What are the key properties of 2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one?
2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one has a molecular weight of 346.86 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-5-methyl-4-(4-methylpiperidine-1-carboximidoyl)-1H-pyrazol-3-one is sourced from PubChem (CID 136534142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).