(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

C19H16N6O2 — CID 126568593

IUPAC(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cn1
InChIInChI=1S/C19H16N6O2/c1-25-11-13(10-21-25)15-6-7-20-9-12(15)2-5-18(26)22-14-3-4-16-17(8-14)24-19(27)23-16/h2-11H,1H3,(H,22,26)(H2,23,24,27)/b5-2+
InChIKeyFHIMDRDJLBGWOO-GORDUTHDSA-N
MW360.38 g/mol
LogP2.30
Rot. Bonds4

About (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide

(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (PubChem CID 126568593) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
PubChem CID126568593
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cn1
InChIInChI=1S/C19H16N6O2/c1-25-11-13(10-21-25)15-6-7-20-9-12(15)2-5-18(26)22-14-3-4-16-17(8-14)24-19(27)23-16/h2-11H,1H3,(H,22,26)(H2,23,24,27)/b5-2+
InChIKeyFHIMDRDJLBGWOO-GORDUTHDSA-N
XLogP2.30
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.30
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)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568458
(E)-N-(3-hydroxy-4-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568665
(E)-N-(4-fluoro-3-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568611
(E)-N-[4-(3,3-difluoroazetidin-1-yl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568522
(E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568709
(E)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568868
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide
CID 146206057
(E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568450
3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 140772800
(E)-N-[4-[(4-hydroxy-2-oxo-1,3-oxazolidin-5-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 146205909
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide
CID 126568394
(E)-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568469

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide (CID 126568593) is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cn1.
What is the InChIKey of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
The InChIKey is FHIMDRDJLBGWOO-GORDUTHDSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-25-11-13(10-21-25)15-6-7-20-9-12(15)2-5-18(26)22-14-3-4-16-17(8-14)24-19(27)23-16/h2-11H,1H3,(H,22,26)(H2,23,24,27)/b5-2+.
What are the key properties of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide?
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide has a molecular weight of 360.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 126568593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).