2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile

C18H15N7 — CID 168543047

IUPAC2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile
SMILESCc1nn(C)cc1-c1ccn(-c2ccc(NC=C(C#N)C#N)cc2)n1
InChIInChI=1S/C18H15N7/c1-13-17(12-24(2)22-13)18-7-8-25(23-18)16-5-3-15(4-6-16)21-11-14(9-19)10-20/h3-8,11-12,21H,1-2H3
InChIKeyUOLPIENABFLDSU-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.92
Rot. Bonds4

About 2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile

2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile (PubChem CID 168543047) has the molecular formula C18H15N7 and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile
PubChem CID168543047
Molecular FormulaC18H15N7
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile
SMILESCc1nn(C)cc1-c1ccn(-c2ccc(NC=C(C#N)C#N)cc2)n1
InChIInChI=1S/C18H15N7/c1-13-17(12-24(2)22-13)18-7-8-25(23-18)16-5-3-15(4-6-16)21-11-14(9-19)10-20/h3-8,11-12,21H,1-2H3
InChIKeyUOLPIENABFLDSU-UHFFFAOYSA-N
XLogP2.92
TPSA95.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,2-dicyanoethenylamino)phenyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 168544078
3-[4-(3-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343911
2-[[4-[3-(1,5-dimethylpyrazol-4-yl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169339915
2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile
CID 168545553
2-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]acetic acid
CID 19621295
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]aniline
CID 168583273
2-[(4-sulfanylanilino)methylidene]propanedinitrile
CID 168545577
2-[(4-imidazo[1,2-a]pyrimidin-2-ylanilino)methylidene]propanedinitrile
CID 168545526
2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile
CID 168545117
2-[[4-(4-acetylpiperazin-1-yl)anilino]methylidene]propanedinitrile
CID 168544438
2-[[(2-methylindazol-7-yl)amino]methylidene]propanedinitrile
CID 168542374
2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]methylidene]propanedinitrile
CID 168542758

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile (CID 168543047) is 2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile is Cc1nn(C)cc1-c1ccn(-c2ccc(NC=C(C#N)C#N)cc2)n1.
What is the InChIKey of 2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile?
The InChIKey is UOLPIENABFLDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7/c1-13-17(12-24(2)22-13)18-7-8-25(23-18)16-5-3-15(4-6-16)21-11-14(9-19)10-20/h3-8,11-12,21H,1-2H3.
What are the key properties of 2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile?
2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile has a molecular weight of 329.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(1,3-dimethylpyrazol-4-yl)pyrazol-1-yl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).