1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile

C14H10ClN3O — CID 2822903

IUPAC1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)c2ccc(Cl)cc2)c1C1CC1
InChIInChI=1S/C14H10ClN3O/c15-12-5-3-10(4-6-12)14(19)18-13(9-1-2-9)11(7-16)8-17-18/h3-6,8-9H,1-2H2
InChIKeyQCRQTCTUMDHIOK-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.97
Rot. Bonds2

About 1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile

1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile (PubChem CID 2822903) has the molecular formula C14H10ClN3O and a molecular weight of 271.71 g/mol. Its IUPAC name is 1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile
PubChem CID2822903
Molecular FormulaC14H10ClN3O
Molecular Weight271.71 g/mol
Exact Mass271.05
IUPAC Name1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)c2ccc(Cl)cc2)c1C1CC1
InChIInChI=1S/C14H10ClN3O/c15-12-5-3-10(4-6-12)14(19)18-13(9-1-2-9)11(7-16)8-17-18/h3-6,8-9H,1-2H2
InChIKeyQCRQTCTUMDHIOK-UHFFFAOYSA-N
XLogP2.97
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile?
The IUPAC name of 1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile (CID 2822903) is 1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile?
The canonical SMILES for 1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile is N#Cc1cnn(C(=O)c2ccc(Cl)cc2)c1C1CC1.
What is the InChIKey of 1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile?
The InChIKey is QCRQTCTUMDHIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O/c15-12-5-3-10(4-6-12)14(19)18-13(9-1-2-9)11(7-16)8-17-18/h3-6,8-9H,1-2H2.
What are the key properties of 1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile?
1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile has a molecular weight of 271.71 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzoyl)-5-cyclopropylpyrazole-4-carbonitrile is sourced from PubChem (CID 2822903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).