2-benzoyl-3,4-dihydropyrazole-5-carbonitrile

C11H9N3O — CID 569569

IUPAC2-benzoyl-3,4-dihydropyrazole-5-carbonitrile
SMILESN#CC1=NN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C11H9N3O/c12-8-10-6-7-14(13-10)11(15)9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyGGKHPJZERCQKQW-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.41
Rot. Bonds1

About 2-benzoyl-3,4-dihydropyrazole-5-carbonitrile

2-benzoyl-3,4-dihydropyrazole-5-carbonitrile (PubChem CID 569569) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-benzoyl-3,4-dihydropyrazole-5-carbonitrile.

Molecular Properties

Compound Name2-benzoyl-3,4-dihydropyrazole-5-carbonitrile
PubChem CID569569
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name2-benzoyl-3,4-dihydropyrazole-5-carbonitrile
SMILESN#CC1=NN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C11H9N3O/c12-8-10-6-7-14(13-10)11(15)9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyGGKHPJZERCQKQW-UHFFFAOYSA-N
XLogP1.41
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 66866495
2-(1-benzoylpiperidin-4-ylidene)acetonitrile
CID 117063993
[5-[4-(4-chlorophenyl)-2-sulfanylphenyl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 136613216
2-(4-benzoylpiperazin-1-yl)pyridin-1-ium-3-carbonitrile
CID 6930353
1-benzoyl-4-hydroxypiperidine-4-carbonitrile
CID 13284424
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
(6-methyl-3-pyridinyl)-(5-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 22605816
1-benzoylindazole-3-carbonitrile
CID 71818548
benzoic acid;trihydrate
CID 157398339
(3-fluorophenyl)-[5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 136623774
1-benzoyl-2,2-dimethylpyrrolidin-3-one
CID 66936289
acetonitrile;1-phenylethanone
CID 67822280

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3,4-dihydropyrazole-5-carbonitrile?
The IUPAC name of 2-benzoyl-3,4-dihydropyrazole-5-carbonitrile (CID 569569) is 2-benzoyl-3,4-dihydropyrazole-5-carbonitrile.
What is the SMILES notation for 2-benzoyl-3,4-dihydropyrazole-5-carbonitrile?
The canonical SMILES for 2-benzoyl-3,4-dihydropyrazole-5-carbonitrile is N#CC1=NN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 2-benzoyl-3,4-dihydropyrazole-5-carbonitrile?
The InChIKey is GGKHPJZERCQKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c12-8-10-6-7-14(13-10)11(15)9-4-2-1-3-5-9/h1-5H,6-7H2.
What are the key properties of 2-benzoyl-3,4-dihydropyrazole-5-carbonitrile?
2-benzoyl-3,4-dihydropyrazole-5-carbonitrile has a molecular weight of 199.21 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3,4-dihydropyrazole-5-carbonitrile is sourced from PubChem (CID 569569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).