4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile

C13H12N4 — CID 63048314

IUPAC4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(NC3CC3)n[nH]2)cc1
InChIInChI=1S/C13H12N4/c14-8-9-1-3-10(4-2-9)12-7-13(17-16-12)15-11-5-6-11/h1-4,7,11H,5-6H2,(H2,15,16,17)
InChIKeyHNLCBYINOUCOPU-UHFFFAOYSA-N
MW224.27 g/mol
LogP2.52
Rot. Bonds3

About 4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile

4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile (PubChem CID 63048314) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile
PubChem CID63048314
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(NC3CC3)n[nH]2)cc1
InChIInChI=1S/C13H12N4/c14-8-9-1-3-10(4-2-9)12-7-13(17-16-12)15-11-5-6-11/h1-4,7,11H,5-6H2,(H2,15,16,17)
InChIKeyHNLCBYINOUCOPU-UHFFFAOYSA-N
XLogP2.52
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile (CID 63048314) is 4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile is N#Cc1ccc(-c2cc(NC3CC3)n[nH]2)cc1.
What is the InChIKey of 4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile?
The InChIKey is HNLCBYINOUCOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-8-9-1-3-10(4-2-9)12-7-13(17-16-12)15-11-5-6-11/h1-4,7,11H,5-6H2,(H2,15,16,17).
What are the key properties of 4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile?
4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile has a molecular weight of 224.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylamino)-1H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 63048314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).