3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C14H11FN8 — CID 169344120

IUPAC3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cnn(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2F)c1
InChIInChI=1S/C14H11FN8/c1-9-6-18-23(8-9)13-3-2-11(4-12(13)15)17-7-10(5-16)14-19-21-22-20-14/h2-4,6-8,17H,1H3,(H,19,20,21,22)
InChIKeyKAIUWJIKEKRBDO-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.81
Rot. Bonds4

About 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169344120) has the molecular formula C14H11FN8 and a molecular weight of 310.30 g/mol. Its IUPAC name is 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169344120
Molecular FormulaC14H11FN8
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1cnn(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2F)c1
InChIInChI=1S/C14H11FN8/c1-9-6-18-23(8-9)13-3-2-11(4-12(13)15)17-7-10(5-16)14-19-21-22-20-14/h2-4,6-8,17H,1H3,(H,19,20,21,22)
InChIKeyKAIUWJIKEKRBDO-UHFFFAOYSA-N
XLogP1.81
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-ethylimidazol-1-yl)-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344818
3-[2-(4-chloropyrazol-1-yl)-5-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345386
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-[4-(3-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343911
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229
3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346961
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
3-[2-(4-nitropyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345933
3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343524

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169344120) is 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1cnn(-c2ccc(NC=C(C#N)c3nn[nH]n3)cc2F)c1.
What is the InChIKey of 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is KAIUWJIKEKRBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN8/c1-9-6-18-23(8-9)13-3-2-11(4-12(13)15)17-7-10(5-16)14-19-21-22-20-14/h2-4,6-8,17H,1H3,(H,19,20,21,22).
What are the key properties of 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 310.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(4-methylpyrazol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169344120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).