(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

C24H31N5O — CID 55727209

IUPAC(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3cc(C)nn3C(C)(C)C)c2C)cc1
InChIInChI=1S/C24H31N5O/c1-16-8-10-20(11-9-16)15-28-19(4)21(18(3)27-28)12-13-23(30)25-22-14-17(2)26-29(22)24(5,6)7/h8-14H,15H2,1-7H3,(H,25,30)/b13-12+
InChIKeyRGLACSBVGZYFLL-OUKQBFOZSA-N
MW405.55 g/mol
LogP4.77
Rot. Bonds5

About (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (PubChem CID 55727209) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
PubChem CID55727209
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3cc(C)nn3C(C)(C)C)c2C)cc1
InChIInChI=1S/C24H31N5O/c1-16-8-10-20(11-9-16)15-28-19(4)21(18(3)27-28)12-13-23(30)25-22-14-17(2)26-29(22)24(5,6)7/h8-14H,15H2,1-7H3,(H,25,30)/b13-12+
InChIKeyRGLACSBVGZYFLL-OUKQBFOZSA-N
XLogP4.77
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
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-(2-tert-butyl-5-methylpyrazol-3-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 55727022
2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]propanamide
CID 134045724
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide
CID 26274134
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
3-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 24600346
ethyl 2-[2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602628
N-cyclopentyl-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 4780842
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 4785259
tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate
CID 52731232
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide
CID 55484568
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]prop-2-enamide
CID 25410622
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 26925883

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide (CID 55727209) is (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)Nc3cc(C)nn3C(C)(C)C)c2C)cc1.
What is the InChIKey of (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
The InChIKey is RGLACSBVGZYFLL-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H31N5O/c1-16-8-10-20(11-9-16)15-28-19(4)21(18(3)27-28)12-13-23(30)25-22-14-17(2)26-29(22)24(5,6)7/h8-14H,15H2,1-7H3,(H,25,30)/b13-12+.
What are the key properties of (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide?
(E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide has a molecular weight of 405.55 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 55727209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).