4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile

C17H14N4O — CID 46231474

IUPAC4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile
SMILESCOc1ccc(-n2cc(-c3ccc(C#N)cc3)c(N)n2)cc1
InChIInChI=1S/C17H14N4O/c1-22-15-8-6-14(7-9-15)21-11-16(17(19)20-21)13-4-2-12(10-18)3-5-13/h2-9,11H,1H3,(H2,19,20)
InChIKeyRVPDZRDQXBPPGA-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.00
Rot. Bonds3

About 4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile

4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile (PubChem CID 46231474) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile
PubChem CID46231474
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile
SMILESCOc1ccc(-n2cc(-c3ccc(C#N)cc3)c(N)n2)cc1
InChIInChI=1S/C17H14N4O/c1-22-15-8-6-14(7-9-15)21-11-16(17(19)20-21)13-4-2-12(10-18)3-5-13/h2-9,11H,1H3,(H2,19,20)
InChIKeyRVPDZRDQXBPPGA-UHFFFAOYSA-N
XLogP3.00
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile (CID 46231474) is 4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile is COc1ccc(-n2cc(-c3ccc(C#N)cc3)c(N)n2)cc1.
What is the InChIKey of 4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile?
The InChIKey is RVPDZRDQXBPPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-22-15-8-6-14(7-9-15)21-11-16(17(19)20-21)13-4-2-12(10-18)3-5-13/h2-9,11H,1H3,(H2,19,20).
What are the key properties of 4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile?
4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile has a molecular weight of 290.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-1-(4-methoxyphenyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 46231474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).