(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide

C23H23ClN6O — CID 134030646

IUPAC(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NC(C)c3nnc4ccccn34)c2Cl)cc1
InChIInChI=1S/C23H23ClN6O/c1-15-7-9-18(10-8-15)14-30-22(24)19(16(2)28-30)11-12-21(31)25-17(3)23-27-26-20-6-4-5-13-29(20)23/h4-13,17H,14H2,1-3H3,(H,25,31)/b12-11+
InChIKeyJDAUURSUGWWGFK-VAWYXSNFSA-N
MW434.93 g/mol
LogP4.13
Rot. Bonds6

About (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide (PubChem CID 134030646) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
PubChem CID134030646
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NC(C)c3nnc4ccccn34)c2Cl)cc1
InChIInChI=1S/C23H23ClN6O/c1-15-7-9-18(10-8-15)14-30-22(24)19(16(2)28-30)11-12-21(31)25-17(3)23-27-26-20-6-4-5-13-29(20)23/h4-13,17H,14H2,1-3H3,(H,25,31)/b12-11+
InChIKeyJDAUURSUGWWGFK-VAWYXSNFSA-N
XLogP4.13
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]prop-2-enamide
CID 55461398
(E)-3-(4-methylphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247809
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)prop-2-enamide
CID 55603922
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
(E)-3-thiophen-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247935
2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]propanamide
CID 134045724
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
CID 78854709
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51324682
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-propylprop-2-enamide
CID 25393440
(E)-3-(2-ethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247923
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
CID 56584406

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide (CID 134030646) is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)NC(C)c3nnc4ccccn34)c2Cl)cc1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide?
The InChIKey is JDAUURSUGWWGFK-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-15-7-9-18(10-8-15)14-30-22(24)19(16(2)28-30)11-12-21(31)25-17(3)23-27-26-20-6-4-5-13-29(20)23/h4-13,17H,14H2,1-3H3,(H,25,31)/b12-11+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide has a molecular weight of 434.93 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 134030646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).