(7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

C28H27N3O5 — CID 6212008

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCC(=O)Nc1ccc2c(COC(=O)/C=C/c3c(C)nn(Cc4ccc(C)cc4)c3C)cc(=O)oc2c1
InChIInChI=1S/C28H27N3O5/c1-17-5-7-21(8-6-17)15-31-19(3)24(18(2)30-31)11-12-27(33)35-16-22-13-28(34)36-26-14-23(29-20(4)32)9-10-25(22)26/h5-14H,15-16H2,1-4H3,(H,29,32)/b12-11+
InChIKeyCWNNMLQESPOIBH-VAWYXSNFSA-N
MW485.54 g/mol
LogP4.68
Rot. Bonds7

About (7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate

(7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (PubChem CID 6212008) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
PubChem CID6212008
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
SMILESCC(=O)Nc1ccc2c(COC(=O)/C=C/c3c(C)nn(Cc4ccc(C)cc4)c3C)cc(=O)oc2c1
InChIInChI=1S/C28H27N3O5/c1-17-5-7-21(8-6-17)15-31-19(3)24(18(2)30-31)11-12-27(33)35-16-22-13-28(34)36-26-14-23(29-20(4)32)9-10-25(22)26/h5-14H,15-16H2,1-4H3,(H,29,32)/b12-11+
InChIKeyCWNNMLQESPOIBH-VAWYXSNFSA-N
XLogP4.68
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 6061968
(7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5033244
(7-acetamido-2-oxochromen-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643841
(4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16580227
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-methyl-2-oxochromen-4-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3456159
(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 42976925
(7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate
CID 16575866
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16572874
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 46805319
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394614

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate (CID 6212008) is (7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is CC(=O)Nc1ccc2c(COC(=O)/C=C/c3c(C)nn(Cc4ccc(C)cc4)c3C)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
The InChIKey is CWNNMLQESPOIBH-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-17-5-7-21(8-6-17)15-31-19(3)24(18(2)30-31)11-12-27(33)35-16-22-13-28(34)36-26-14-23(29-20(4)32)9-10-25(22)26/h5-14H,15-16H2,1-4H3,(H,29,32)/b12-11+.
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate?
(7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate has a molecular weight of 485.54 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 6212008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).