3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile

C17H11FN4O — CID 11529613

IUPAC3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C17H11FN4O/c18-13-4-6-14(7-5-13)22-17(20)15(10-21-22)16(23)12-3-1-2-11(8-12)9-19/h1-8,10H,20H2
InChIKeyMFQSMNKWWIQGSS-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.70
Rot. Bonds3

About 3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile

3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile (PubChem CID 11529613) has the molecular formula C17H11FN4O and a molecular weight of 306.30 g/mol. Its IUPAC name is 3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile
PubChem CID11529613
Molecular FormulaC17H11FN4O
Molecular Weight306.30 g/mol
Exact Mass306.09
IUPAC Name3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1
InChIInChI=1S/C17H11FN4O/c18-13-4-6-14(7-5-13)22-17(20)15(10-21-22)16(23)12-3-1-2-11(8-12)9-19/h1-8,10H,20H2
InChIKeyMFQSMNKWWIQGSS-UHFFFAOYSA-N
XLogP2.70
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile?
The IUPAC name of 3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile (CID 11529613) is 3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile.
What is the SMILES notation for 3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile?
The canonical SMILES for 3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile is N#Cc1cccc(C(=O)c2cnn(-c3ccc(F)cc3)c2N)c1.
What is the InChIKey of 3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile?
The InChIKey is MFQSMNKWWIQGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O/c18-13-4-6-14(7-5-13)22-17(20)15(10-21-22)16(23)12-3-1-2-11(8-12)9-19/h1-8,10H,20H2.
What are the key properties of 3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile?
3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile has a molecular weight of 306.30 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile is sourced from PubChem (CID 11529613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).