4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C15H15ClN4O2 — CID 2910934

IUPAC4-[(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCC1=C(C(=O)NN1)C(C2=CC=C(C=C2)Cl)C3=C(NNC3=O)C
InChIInChI=1S/C15H15ClN4O2/c1-7-11(14(21)19-17-7)13(9-3-5-10(16)6-4-9)12-8(2)18-20-15(12)22/h3-6,13H,1-2H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyLXJYWAVEMQWCNP-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.30
Rot. Bonds3

About 4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 2910934) has the molecular formula C15H15ClN4O2 and a molecular weight of 318.76 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID2910934
Molecular FormulaC15H15ClN4O2
Molecular Weight318.76 g/mol
Exact Mass318.09
IUPAC Name4-[(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCC1=C(C(=O)NN1)C(C2=CC=C(C=C2)Cl)C3=C(NNC3=O)C
InChIInChI=1S/C15H15ClN4O2/c1-7-11(14(21)19-17-7)13(9-3-5-10(16)6-4-9)12-8(2)18-20-15(12)22/h3-6,13H,1-2H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyLXJYWAVEMQWCNP-UHFFFAOYSA-N
XLogP2.30
TPSA82.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity536

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-Chlorophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 653608
4,4'-((4-Fluorophenyl)methylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 3146764
4,4'-(p-Tolylmethylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 2911710
2-(4-Chlorophenyl)cyclopropanecarbohydrazide
CID 4283374
2-[(4-Chloro-phenyl)-(3-hydroxy-5-propyl-1H-pyrazol-4-yl)-methyl]-malononitrile
CID 3156486
[[5-[(Carbamothioylamino)carbamoyl]-4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]amino]thiourea
CID 51042591
4,4'-(Phenylmethylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 3273921
4-(4-Chlorobenzyl)-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10754974
5-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-1,3-diazinane-2,4,6-trione
CID 145955183
4-[2-(2,6-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 172433349
4-[2-(2,4-Dichlorophenyl)ethyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 172434059
4-[[2-Chloro-5-(trifluoromethyl)phenyl]methyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 172435349

Frequently Asked Questions

What is the IUPAC name of 4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 2910934) is 4-[(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is CC1=C(C(=O)NN1)C(C2=CC=C(C=C2)Cl)C3=C(NNC3=O)C.
What is the InChIKey of 4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is LXJYWAVEMQWCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2/c1-7-11(14(21)19-17-7)13(9-3-5-10(16)6-4-9)12-8(2)18-20-15(12)22/h3-6,13H,1-2H3,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 318.76 g/mol, XLogP of 2.30, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2910934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).