2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile

C16H11ClN4 — CID 63338463

IUPAC2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1-n1cc(-c2cccc(N)c2)cn1
InChIInChI=1S/C16H11ClN4/c17-15-5-2-6-16(14(15)8-18)21-10-12(9-20-21)11-3-1-4-13(19)7-11/h1-7,9-10H,19H2
InChIKeyUSNDITNBWCTCSZ-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.65
Rot. Bonds2

About 2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile

2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile (PubChem CID 63338463) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile
PubChem CID63338463
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1-n1cc(-c2cccc(N)c2)cn1
InChIInChI=1S/C16H11ClN4/c17-15-5-2-6-16(14(15)8-18)21-10-12(9-20-21)11-3-1-4-13(19)7-11/h1-7,9-10H,19H2
InChIKeyUSNDITNBWCTCSZ-UHFFFAOYSA-N
XLogP3.65
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile?
The IUPAC name of 2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile (CID 63338463) is 2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile.
What is the SMILES notation for 2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile?
The canonical SMILES for 2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile is N#Cc1c(Cl)cccc1-n1cc(-c2cccc(N)c2)cn1.
What is the InChIKey of 2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile?
The InChIKey is USNDITNBWCTCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-15-5-2-6-16(14(15)8-18)21-10-12(9-20-21)11-3-1-4-13(19)7-11/h1-7,9-10H,19H2.
What are the key properties of 2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile?
2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile has a molecular weight of 294.75 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile is sourced from PubChem (CID 63338463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).