(E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C24H18N6O2 — CID 26665432

IUPAC(E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C24H18N6O2/c31-22(26-18-9-10-20-21(13-18)28-24(32)27-20)11-8-17-15-30(19-6-2-1-3-7-19)29-23(17)16-5-4-12-25-14-16/h1-15H,(H,26,31)(H2,27,28,32)/b11-8+
InChIKeyMJQXZTSRFUHUMV-DHZHZOJOSA-N
MW422.45 g/mol
LogP3.76
Rot. Bonds5

About (E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

(E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 26665432) has the molecular formula C24H18N6O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is (E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID26665432
Molecular FormulaC24H18N6O2
Molecular Weight422.45 g/mol
Exact Mass422.15
IUPAC Name(E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C24H18N6O2/c31-22(26-18-9-10-20-21(13-18)28-24(32)27-20)11-8-17-15-30(19-6-2-1-3-7-19)29-23(17)16-5-4-12-25-14-16/h1-15H,(H,26,31)(H2,27,28,32)/b11-8+
InChIKeyMJQXZTSRFUHUMV-DHZHZOJOSA-N
XLogP3.76
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
(E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 30779165
3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]prop-2-enamide
CID 103599730
(E)-N-(3-nitrophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9411141
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 46554236
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 75671414
(E)-N-(2,4-difluorophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
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(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 55388992
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide
CID 55675361

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 26665432) is (E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of (E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is MJQXZTSRFUHUMV-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H18N6O2/c31-22(26-18-9-10-20-21(13-18)28-24(32)27-20)11-8-17-15-30(19-6-2-1-3-7-19)29-23(17)16-5-4-12-25-14-16/h1-15H,(H,26,31)(H2,27,28,32)/b11-8+.
What are the key properties of (E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 422.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 26665432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).