3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile

C11H9ClN4 — CID 70496979

IUPAC3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile
SMILESCc1cc(Cl)ccc1-c1[nH]nc(N)c1C#N
InChIInChI=1S/C11H9ClN4/c1-6-4-7(12)2-3-8(6)10-9(5-13)11(14)16-15-10/h2-4H,1H3,(H3,14,15,16)
InChIKeyUBQJRXPYMVDAAR-UHFFFAOYSA-N
MW232.67 g/mol
LogP2.49
Rot. Bonds1

About 3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile

3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile (PubChem CID 70496979) has the molecular formula C11H9ClN4 and a molecular weight of 232.67 g/mol. Its IUPAC name is 3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile
PubChem CID70496979
Molecular FormulaC11H9ClN4
Molecular Weight232.67 g/mol
Exact Mass232.05
IUPAC Name3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile
SMILESCc1cc(Cl)ccc1-c1[nH]nc(N)c1C#N
InChIInChI=1S/C11H9ClN4/c1-6-4-7(12)2-3-8(6)10-9(5-13)11(14)16-15-10/h2-4H,1H3,(H3,14,15,16)
InChIKeyUBQJRXPYMVDAAR-UHFFFAOYSA-N
XLogP2.49
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile (CID 70496979) is 3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile is Cc1cc(Cl)ccc1-c1[nH]nc(N)c1C#N.
What is the InChIKey of 3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is UBQJRXPYMVDAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4/c1-6-4-7(12)2-3-8(6)10-9(5-13)11(14)16-15-10/h2-4H,1H3,(H3,14,15,16).
What are the key properties of 3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile?
3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 232.67 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 70496979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).