(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C28H26N6O — CID 55529167

IUPAC(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C28H26N6O/c35-27(30-17-7-13-26-31-24-11-4-5-12-25(24)32-26)15-14-23-20-34(19-21-8-2-1-3-9-21)33-28(23)22-10-6-16-29-18-22/h1-6,8-12,14-16,18,20H,7,13,17,19H2,(H,30,35)(H,31,32)/b15-14+
InChIKeyKVIADABOXNQDMT-CCEZHUSRSA-N
MW462.56 g/mol
LogP4.63
Rot. Bonds9

About (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 55529167) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID55529167
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C28H26N6O/c35-27(30-17-7-13-26-31-24-11-4-5-12-25(24)32-26)15-14-23-20-34(19-21-8-2-1-3-9-21)33-28(23)22-10-6-16-29-18-22/h1-6,8-12,14-16,18,20H,7,13,17,19H2,(H,30,35)(H,31,32)/b15-14+
InChIKeyKVIADABOXNQDMT-CCEZHUSRSA-N
XLogP4.63
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(2-methoxyethoxy)propyl]prop-2-enamide
CID 55532927
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 55965249
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 31304316
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]prop-2-enamide
CID 98909549
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 76867642
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2-methoxy-4-pyridinyl)methyl]prop-2-enamide
CID 55531614
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049566
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 55529167) is (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NCCCc1nc2ccccc2[nH]1.
What is the InChIKey of (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is KVIADABOXNQDMT-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H26N6O/c35-27(30-17-7-13-26-31-24-11-4-5-12-25(24)32-26)15-14-23-20-34(19-21-8-2-1-3-9-21)33-28(23)22-10-6-16-29-18-22/h1-6,8-12,14-16,18,20H,7,13,17,19H2,(H,30,35)(H,31,32)/b15-14+.
What are the key properties of (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 462.56 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55529167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).