2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile

C15H12N4 — CID 3771083

IUPAC2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
SMILESCc1nn(-c2ccccc2)c(C)c1C=C(C#N)C#N
InChIInChI=1S/C15H12N4/c1-11-15(8-13(9-16)10-17)12(2)19(18-11)14-6-4-3-5-7-14/h3-8H,1-2H3
InChIKeyGFZLCKBOGLAIGP-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.92
Rot. Bonds2

About 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile (PubChem CID 3771083) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
PubChem CID3771083
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
SMILESCc1nn(-c2ccccc2)c(C)c1C=C(C#N)C#N
InChIInChI=1S/C15H12N4/c1-11-15(8-13(9-16)10-17)12(2)19(18-11)14-6-4-3-5-7-14/h3-8H,1-2H3
InChIKeyGFZLCKBOGLAIGP-UHFFFAOYSA-N
XLogP2.92
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 3795472
3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
CID 143867977
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
2-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methylidene]propanedinitrile
CID 126002164
2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2635616
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(Z)-3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 75534500
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 169454458
2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 2892602
(E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 9337477
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
CID 10541113
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile (CID 3771083) is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile is Cc1nn(-c2ccccc2)c(C)c1C=C(C#N)C#N.
What is the InChIKey of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile?
The InChIKey is GFZLCKBOGLAIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c1-11-15(8-13(9-16)10-17)12(2)19(18-11)14-6-4-3-5-7-14/h3-8H,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile?
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile has a molecular weight of 248.29 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile is sourced from PubChem (CID 3771083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).