2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

C21H23ClN4O — CID 136866237

IUPAC2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C(=N/CCN(C)C)c1ccccc1
InChIInChI=1S/C21H23ClN4O/c1-15-19(21(27)26(24-15)18-11-9-17(22)10-12-18)20(23-13-14-25(2)3)16-7-5-4-6-8-16/h4-12,24H,13-14H2,1-3H3/b23-20+
InChIKeyIYNBXRRQCXFDNV-BSYVCWPDSA-N
MW382.90 g/mol
LogP3.53
Rot. Bonds6

About 2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one

2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 136866237) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
PubChem CID136866237
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C(=N/CCN(C)C)c1ccccc1
InChIInChI=1S/C21H23ClN4O/c1-15-19(21(27)26(24-15)18-11-9-17(22)10-12-18)20(23-13-14-25(2)3)16-7-5-4-6-8-16/h4-12,24H,13-14H2,1-3H3/b23-20+
InChIKeyIYNBXRRQCXFDNV-BSYVCWPDSA-N
XLogP3.53
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
5-methyl-4-[N-[2-[2-[2-[[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]amino]ethylamino]ethylamino]ethyl]-C-phenylcarbonimidoyl]-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 136869860
4-[C-(4-chlorophenyl)-N-prop-2-ynylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135541402
4-chloro-N-[(E)-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]benzenesulfonamide
CID 135921645
4-[N-(4-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948755
4-[(Z)-N-anilino-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 136900785
2-(4-chlorophenyl)-5-methyl-4-propanoyl-1H-pyrazol-3-one
CID 23468193
2-(4-chlorophenyl)-4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-1H-pyrazol-3-one
CID 1473331
4-[N-(2-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948754
4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139206322
5-methyl-2-phenyl-4-[C-(trifluoromethyl)-N-[3-[[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]propyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136704215
4-[(E)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 154592094

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one (CID 136866237) is 2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C(=N/CCN(C)C)c1ccccc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is IYNBXRRQCXFDNV-BSYVCWPDSA-N. The full InChI is InChI=1S/C21H23ClN4O/c1-15-19(21(27)26(24-15)18-11-9-17(22)10-12-18)20(23-13-14-25(2)3)16-7-5-4-6-8-16/h4-12,24H,13-14H2,1-3H3/b23-20+.
What are the key properties of 2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one?
2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 382.90 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[N-[2-(dimethylamino)ethyl]-C-phenylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136866237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).