1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one

C13H12N2O2 — CID 134975421

IUPAC1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one
SMILESCCC(=O)c1cc(C(=O)c2ccccc2)[nH]n1
InChIInChI=1S/C13H12N2O2/c1-2-12(16)10-8-11(15-14-10)13(17)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)
InChIKeyBMIYKIROULHLNF-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.23
Rot. Bonds4

About 1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one

1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one (PubChem CID 134975421) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one
PubChem CID134975421
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one
SMILESCCC(=O)c1cc(C(=O)c2ccccc2)[nH]n1
InChIInChI=1S/C13H12N2O2/c1-2-12(16)10-8-11(15-14-10)13(17)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)
InChIKeyBMIYKIROULHLNF-UHFFFAOYSA-N
XLogP2.23
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Isopropyl-N'-(3-phenyl-2-propenylidene)-1H-pyrazole-5-carbohydrazide
CID 1606508
N-methyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 18870913
3-phenyl-1H-pyrazole-5-carbohydrazide
CID 727014
5-cyclopropyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6888929
5-cyclopropyl-N-(1-phenylpropylideneamino)-1H-pyrazole-3-carboxamide
CID 9616968
5-Methyl-2H-pyrazole-3-carboxylic acid (1-biphenyl-4-yl-ethylidene)-hydrazide
CID 9592732
N'-Benzylidene-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 6867349
5-Phenyl-1H-pyrazole-3-carbaldehyde
CID 575563
1-(1H-indazol-3-yl)ethan-1-one
CID 15684169
N-(3-acetylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 3240936
(Z)-4-oxo-4-(2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl)but-2-enoic acid
CID 1576276
5-methyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 5343037

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one?
The IUPAC name of 1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one (CID 134975421) is 1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one is CCC(=O)c1cc(C(=O)c2ccccc2)[nH]n1.
What is the InChIKey of 1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one?
The InChIKey is BMIYKIROULHLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-12(16)10-8-11(15-14-10)13(17)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15).
What are the key properties of 1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one?
1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one has a molecular weight of 228.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzoyl-1H-pyrazol-3-yl)propan-1-one is sourced from PubChem (CID 134975421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).