2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one

C14H12ClN5O2 — CID 127032395

IUPAC2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)C(=O)C1
InChIInChI=1S/C14H12ClN5O2/c1-7-6-10(21)20(19-7)14(22)13-11(16)12(17-18-13)8-2-4-9(15)5-3-8/h2-5H,6,16H2,1H3,(H,17,18)
InChIKeyICGJETDOFKKRRW-UHFFFAOYSA-N
MW317.74 g/mol
LogP2.06
Rot. Bonds2

About 2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one

2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 127032395) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one
PubChem CID127032395
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)C(=O)C1
InChIInChI=1S/C14H12ClN5O2/c1-7-6-10(21)20(19-7)14(22)13-11(16)12(17-18-13)8-2-4-9(15)5-3-8/h2-5H,6,16H2,1H3,(H,17,18)
InChIKeyICGJETDOFKKRRW-UHFFFAOYSA-N
XLogP2.06
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-[(1-methylpiperidin-4-ylidene)amino]-1H-pyrazole-5-carboxamide
CID 4096003
N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46864990
5-(3-Chlorobenzyl)-3-isopropyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135418212
N-tert-butyl-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 24178138
3-(2,4-dichlorophenyl)-N,N-diethyl-1H-pyrazole-5-carboxamide
CID 24178180
N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
CID 46865210
[4-amino-3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
CID 127032394
3-(4-Chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 137226430
3-(4-chlorophenyl)-1H-pyrazole-5-carbohydrazide
CID 3123525
N-[(2-chlorophenyl)methylideneamino]-4-(dimethylaminodiazenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 279943
5-(4-chlorophenyl)-3-methyl-6,7-dihydro-2H-pyrazolo[4,3-e][1,4]diazepin-8-one
CID 44374484
N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46864991

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one (CID 127032395) is 2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)C(=O)C1.
What is the InChIKey of 2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is ICGJETDOFKKRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-7-6-10(21)20(19-7)14(22)13-11(16)12(17-18-13)8-2-4-9(15)5-3-8/h2-5H,6,16H2,1H3,(H,17,18).
What are the key properties of 2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one?
2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 317.74 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 127032395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).