(E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid

C24H25N3O3 — CID 11784437

IUPAC(E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(C(C)(C)C)c(-c2ccccc2)c1/C=C(/NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C24H25N3O3/c1-16-19(15-20(23(29)30)25-22(28)18-13-9-6-10-14-18)21(17-11-7-5-8-12-17)27(26-16)24(2,3)4/h5-15H,1-4H3,(H,25,28)(H,29,30)/b20-15+
InChIKeyJDWGADHSMGGUMN-HMMYKYKNSA-N
MW403.48 g/mol
LogP4.47
Rot. Bonds5

About (E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid

(E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 11784437) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid
PubChem CID11784437
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(C(C)(C)C)c(-c2ccccc2)c1/C=C(/NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C24H25N3O3/c1-16-19(15-20(23(29)30)25-22(28)18-13-9-6-10-14-18)21(17-11-7-5-8-12-17)27(26-16)24(2,3)4/h5-15H,1-4H3,(H,25,28)(H,29,30)/b20-15+
InChIKeyJDWGADHSMGGUMN-HMMYKYKNSA-N
XLogP4.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-2-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)ethenyl]benzamide
CID 11002882
(E)-2-benzamido-3-[1-(4-chlorophenyl)-3-methyl-5-phenylpyrazol-4-yl]prop-2-enoic acid
CID 10906605
(E)-2-benzamido-3-(2,4,6-trimethylpyrimidin-5-yl)prop-2-enoic acid
CID 134999815
(E)-2-benzamido-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 22148145
(E)-2-benzamidobut-2-enoic acid
CID 15472529
(Z)-2-benzamido-3-(2-hydroxy-3-phenylphenyl)prop-2-enoic acid
CID 58631482
(E)-2-benzamido-3-(2,4-dimethoxy-6-methylphenyl)prop-2-enoic acid
CID 45049758
(Z)-2-benzamido-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 5369834
(E)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 22148183
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
(Z)-2-benzamido-3-chloroprop-2-enoic acid
CID 10977157

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid (CID 11784437) is (E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid is Cc1nn(C(C)(C)C)c(-c2ccccc2)c1/C=C(/NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is JDWGADHSMGGUMN-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-16-19(15-20(23(29)30)25-22(28)18-13-9-6-10-14-18)21(17-11-7-5-8-12-17)27(26-16)24(2,3)4/h5-15H,1-4H3,(H,25,28)(H,29,30)/b20-15+.
What are the key properties of (E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid?
(E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-(1-tert-butyl-3-methyl-5-phenylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 11784437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).