4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

C18H23N3O — CID 804939

IUPAC4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/C1CCCCCC1
InChIInChI=1S/C18H23N3O/c1-14-17(13-19-15-9-5-2-3-6-10-15)18(22)21(20-14)16-11-7-4-8-12-16/h4,7-8,11-13,15,20H,2-3,5-6,9-10H2,1H3/b19-13+
InChIKeyZMYDHIYDSXGENM-CPNJWEJPSA-N
MW297.40 g/mol
LogP3.62
Rot. Bonds3

About 4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one

4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 804939) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID804939
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N/C1CCCCCC1
InChIInChI=1S/C18H23N3O/c1-14-17(13-19-15-9-5-2-3-6-10-15)18(22)21(20-14)16-11-7-4-8-12-16/h4,7-8,11-13,15,20H,2-3,5-6,9-10H2,1H3/b19-13+
InChIKeyZMYDHIYDSXGENM-CPNJWEJPSA-N
XLogP3.62
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135747434
5-methyl-4-[[(4-methylphenyl)hydrazinylidene]methyl]-2-phenyl-1H-pyrazol-3-one
CID 136676848
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
CID 137263766
2-hydroxy-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzenecarbothioamide
CID 171980572
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 135544702
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidenecarbamothioyl]acetamide
CID 5235194
6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 1101828
N-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-1-carboxamide
CID 4124264
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097

Frequently Asked Questions

What is the IUPAC name of 4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 804939) is 4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/C1CCCCCC1.
What is the InChIKey of 4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is ZMYDHIYDSXGENM-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H23N3O/c1-14-17(13-19-15-9-5-2-3-6-10-15)18(22)21(20-14)16-11-7-4-8-12-16/h4,7-8,11-13,15,20H,2-3,5-6,9-10H2,1H3/b19-13+.
What are the key properties of 4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 297.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 804939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).