(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

C27H29N7O2 — CID 98909549

IUPAC(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
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C27H29N7O2/c35-25(29-15-7-17-34-27(36)33-16-5-4-11-24(33)30-34)13-12-23-20-32(19-21-8-2-1-3-9-21)31-26(23)22-10-6-14-28-18-22/h1-3,6,8-10,12-14,18,20H,4-5,7,11,15-17,19H2,(H,29,35)/b13-12+
InChIKeyDCSYXENBCVTBEY-OUKQBFOZSA-N
MW483.58 g/mol
LogP2.91
Rot. Bonds9

About (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

(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 (PubChem CID 98909549) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98909549
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name(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
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C27H29N7O2/c35-25(29-15-7-17-34-27(36)33-16-5-4-11-24(33)30-34)13-12-23-20-32(19-21-8-2-1-3-9-21)31-26(23)22-10-6-14-28-18-22/h1-3,6,8-10,12-14,18,20H,4-5,7,11,15-17,19H2,(H,29,35)/b13-12+
InChIKeyDCSYXENBCVTBEY-OUKQBFOZSA-N
XLogP2.91
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

3-(1-benzyl-3-thiophen-2-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 55968082
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-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
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 31304316
(E)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 55529167
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-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 134049566
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
(E)-3-[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 46635194
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39727327
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of (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?
The InChIKey is DCSYXENBCVTBEY-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H29N7O2/c35-25(29-15-7-17-34-27(36)33-16-5-4-11-24(33)30-34)13-12-23-20-32(19-21-8-2-1-3-9-21)31-26(23)22-10-6-14-28-18-22/h1-3,6,8-10,12-14,18,20H,4-5,7,11,15-17,19H2,(H,29,35)/b13-12+.
What are the key properties of (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?
(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 has a molecular weight of 483.58 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98909549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).