ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate

C24H25N3O6 — CID 108761416

IUPACethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H25N3O6/c1-5-33-24(29)18-15-25-27(17-9-7-6-8-10-17)23(18)26-21(28)12-11-16-13-19(30-2)22(32-4)20(14-16)31-3/h6-15H,5H2,1-4H3,(H,26,28)/b12-11+
InChIKeySANSIPWPSNGHJB-VAWYXSNFSA-N
MW451.48 g/mol
LogP3.73
Rot. Bonds9

About ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate

ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate (PubChem CID 108761416) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate
PubChem CID108761416
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Nameethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C24H25N3O6/c1-5-33-24(29)18-15-25-27(17-9-7-6-8-10-17)23(18)26-21(28)12-11-16-13-19(30-2)22(32-4)20(14-16)31-3/h6-15H,5H2,1-4H3,(H,26,28)/b12-11+
InChIKeySANSIPWPSNGHJB-VAWYXSNFSA-N
XLogP3.73
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
(E)-N-(3-methyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 108753787
(Z)-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 40855664
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-[[(E)-but-2-enoyl]amino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108769033
ethyl 5-[[2-(3-methylphenoxy)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738717
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043507
ethyl 3-[[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]-1-benzofuran-2-carboxylate
CID 16814961
ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 74908187
ethyl 5-[(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxylate
CID 5065328

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate (CID 108761416) is ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate?
The InChIKey is SANSIPWPSNGHJB-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-5-33-24(29)18-15-25-27(17-9-7-6-8-10-17)23(18)26-21(28)12-11-16-13-19(30-2)22(32-4)20(14-16)31-3/h6-15H,5H2,1-4H3,(H,26,28)/b12-11+.
What are the key properties of ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate?
ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 108761416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).