2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one

C15H18ClN3O — CID 3248312

IUPAC2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/CC(C)C
InChIInChI=1S/C15H18ClN3O/c1-10(2)8-17-9-14-11(3)18-19(15(14)20)13-6-4-5-12(16)7-13/h4-7,9-10,18H,8H2,1-3H3/b17-9+
InChIKeyRUEBMDCLYCJRQX-RQZCQDPDSA-N
MW291.78 g/mol
LogP3.20
Rot. Bonds4

About 2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one

2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one (PubChem CID 3248312) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one
PubChem CID3248312
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/CC(C)C
InChIInChI=1S/C15H18ClN3O/c1-10(2)8-17-9-14-11(3)18-19(15(14)20)13-6-4-5-12(16)7-13/h4-7,9-10,18H,8H2,1-3H3/b17-9+
InChIKeyRUEBMDCLYCJRQX-RQZCQDPDSA-N
XLogP3.20
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.20
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

3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-[(phenylamino)methylene]-
CID 107513
Dihydro-benzodipyrazole deriv. 7s
CID 5331045
4-(4-Chlorophenyl)-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2(6),7-dien-5-one
CID 13713266
4-[(cycloheptylamino)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 804939
4-[(4-chloroanilino)methylene]-5-ethoxy-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 1478293
4-[(3-chloroanilino)methylene]-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 3495550
4-[(E)-(cyclohexylimino)methyl]-3-methyl-1-phenyl-1H-pyrazol-5-ol
CID 4434945
2-(4-Chloro-phenyl)-2,5a,6,7,8,9,10,10a-octahydro-5H-1,2,5-triaza-cyclohepta[e]inden-3-one
CID 44342907
N'-[(E)-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]acetohydrazide
CID 135472779
2-methyl-N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide
CID 135519936
1-(4-chlorophenyl)-3-propyl-1H-pyrazol-5-ol
CID 16422931
(4Z)-4-[(allylamino)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 4367870

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one (CID 3248312) is 2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/CC(C)C.
What is the InChIKey of 2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is RUEBMDCLYCJRQX-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-10(2)8-17-9-14-11(3)18-19(15(14)20)13-6-4-5-12(16)7-13/h4-7,9-10,18H,8H2,1-3H3/b17-9+.
What are the key properties of 2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one?
2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 291.78 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3248312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).