(E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C20H14FN5 — CID 5292247

IUPAC(E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3cn[nH]c3-c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C20H14FN5/c1-12-2-7-17-18(8-12)25-20(24-17)14(10-22)9-15-11-23-26-19(15)13-3-5-16(21)6-4-13/h2-9,11H,1H3,(H,23,26)(H,24,25)/b14-9+
InChIKeyVKFNKSVMQQGUMN-NTEUORMPSA-N
MW343.37 g/mol
LogP4.46
Rot. Bonds3

About (E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 5292247) has the molecular formula C20H14FN5 and a molecular weight of 343.37 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID5292247
Molecular FormulaC20H14FN5
Molecular Weight343.37 g/mol
Exact Mass343.12
IUPAC Name(E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3cn[nH]c3-c3ccc(F)cc3)[nH]c2c1
InChIInChI=1S/C20H14FN5/c1-12-2-7-17-18(8-12)25-20(24-17)14(10-22)9-15-11-23-26-19(15)13-3-5-16(21)6-4-13/h2-9,11H,1H3,(H,23,26)(H,24,25)/b14-9+
InChIKeyVKFNKSVMQQGUMN-NTEUORMPSA-N
XLogP4.46
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 5292247) is (E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C/c3cn[nH]c3-c3ccc(F)cc3)[nH]c2c1.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is VKFNKSVMQQGUMN-NTEUORMPSA-N. The full InChI is InChI=1S/C20H14FN5/c1-12-2-7-17-18(8-12)25-20(24-17)14(10-22)9-15-11-23-26-19(15)13-3-5-16(21)6-4-13/h2-9,11H,1H3,(H,23,26)(H,24,25)/b14-9+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 343.37 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5292247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).