3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile

C13H10ClN3 — CID 172990998

IUPAC3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cnn(C3CC3)c2)c1
InChIInChI=1S/C13H10ClN3/c14-12-4-9(6-15)3-10(5-12)11-7-16-17(8-11)13-1-2-13/h3-5,7-8,13H,1-2H2
InChIKeyZCCYPJKKRGUFKG-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.41
Rot. Bonds2

About 3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile

3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile (PubChem CID 172990998) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is 3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile
PubChem CID172990998
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cnn(C3CC3)c2)c1
InChIInChI=1S/C13H10ClN3/c14-12-4-9(6-15)3-10(5-12)11-7-16-17(8-11)13-1-2-13/h3-5,7-8,13H,1-2H2
InChIKeyZCCYPJKKRGUFKG-UHFFFAOYSA-N
XLogP3.41
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile?
The IUPAC name of 3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile (CID 172990998) is 3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile.
What is the SMILES notation for 3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile?
The canonical SMILES for 3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile is N#Cc1cc(Cl)cc(-c2cnn(C3CC3)c2)c1.
What is the InChIKey of 3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile?
The InChIKey is ZCCYPJKKRGUFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3/c14-12-4-9(6-15)3-10(5-12)11-7-16-17(8-11)13-1-2-13/h3-5,7-8,13H,1-2H2.
What are the key properties of 3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile?
3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile has a molecular weight of 243.70 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 172990998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).