(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide

C25H29N3O2 — CID 43021260

IUPAC(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide
SMILESCCC(C)(C)NC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1OC
InChIInChI=1S/C25H29N3O2/c1-5-25(2,3)26-23(29)16-15-20-18-28(17-19-11-7-6-8-12-19)27-24(20)21-13-9-10-14-22(21)30-4/h6-16,18H,5,17H2,1-4H3,(H,26,29)/b16-15+
InChIKeyAUKYGFVMVASHFO-FOCLMDBBSA-N
MW403.53 g/mol
LogP4.93
Rot. Bonds8

About (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide

(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide (PubChem CID 43021260) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide
PubChem CID43021260
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide
SMILESCCC(C)(C)NC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1OC
InChIInChI=1S/C25H29N3O2/c1-5-25(2,3)26-23(29)16-15-20-18-28(17-19-11-7-6-8-12-19)27-24(20)21-13-9-10-14-22(21)30-4/h6-16,18H,5,17H2,1-4H3,(H,26,29)/b16-15+
InChIKeyAUKYGFVMVASHFO-FOCLMDBBSA-N
XLogP4.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 2526128
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26820186
2-[(4Z)-4-[[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 17429834
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
1-benzyl-N-cyclohexyl-3-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 9041373
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 35334651
1-benzyl-3-(2-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 9273186
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69207761
(E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602835

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide (CID 43021260) is (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide is CCC(C)(C)NC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1OC.
What is the InChIKey of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide?
The InChIKey is AUKYGFVMVASHFO-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-5-25(2,3)26-23(29)16-15-20-18-28(17-19-11-7-6-8-12-19)27-24(20)21-13-9-10-14-22(21)30-4/h6-16,18H,5,17H2,1-4H3,(H,26,29)/b16-15+.
What are the key properties of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide?
(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide has a molecular weight of 403.53 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-N-(2-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 43021260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).