(Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile

C13H12N4 — CID 132966216

IUPAC(Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(N)c1/C=C\C#N
InChIInChI=1S/C13H12N4/c1-10-12(8-5-9-14)13(15)17(16-10)11-6-3-2-4-7-11/h2-8H,15H2,1H3/b8-5-
InChIKeyVGMSOAIONMJPSO-YVMONPNESA-N
MW224.27 g/mol
LogP2.30
Rot. Bonds2

About (Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile

(Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 132966216) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is (Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
PubChem CID132966216
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name(Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c(N)c1/C=C\C#N
InChIInChI=1S/C13H12N4/c1-10-12(8-5-9-14)13(15)17(16-10)11-6-3-2-4-7-11/h2-8H,15H2,1H3/b8-5-
InChIKeyVGMSOAIONMJPSO-YVMONPNESA-N
XLogP2.30
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 164668890
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
CID 3771083
3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
CID 143867977
2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 3795472
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
CID 10541113
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 169454458
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
5-amino-3-methyl-1-phenylfuro[3,2-d]pyrazole-4-carbonitrile
CID 15647581
4-methyl-1,3-diphenylpyrazol-5-amine
CID 43336769

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile (CID 132966216) is (Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile is Cc1nn(-c2ccccc2)c(N)c1/C=C\C#N.
What is the InChIKey of (Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is VGMSOAIONMJPSO-YVMONPNESA-N. The full InChI is InChI=1S/C13H12N4/c1-10-12(8-5-9-14)13(15)17(16-10)11-6-3-2-4-7-11/h2-8H,15H2,1H3/b8-5-.
What are the key properties of (Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile?
(Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 224.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 132966216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).