ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate

C27H25N3O4 — CID 46094228

IUPACethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C27H25N3O4/c1-4-34-27(32)24-17-25(30(29-24)22-12-14-23(33-3)15-13-22)20-6-5-7-21(16-20)28-26(31)19-10-8-18(2)9-11-19/h5-17H,4H2,1-3H3,(H,28,31)
InChIKeySATRGCUAFSRWAT-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.29
Rot. Bonds7

About ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate

ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 46094228) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
PubChem CID46094228
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Nameethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C27H25N3O4/c1-4-34-27(32)24-17-25(30(29-24)22-12-14-23(33-3)15-13-22)20-6-5-7-21(16-20)28-26(31)19-10-8-18(2)9-11-19/h5-17H,4H2,1-3H3,(H,28,31)
InChIKeySATRGCUAFSRWAT-UHFFFAOYSA-N
XLogP5.29
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46094303
ethyl 1-(4-methoxyphenyl)-5-[3-(2-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094327
ethyl 1-(4-methoxyphenyl)-5-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 46094367
ethyl 5-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46094395
ethyl 1-(4-methoxyphenyl)-5-[3-(3-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094256
ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094009
ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094326
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 5-[3-[(3-methoxybenzoyl)amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094004
ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46094099
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094373

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate (CID 46094228) is ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(C)cc3)c2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is SATRGCUAFSRWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-4-34-27(32)24-17-25(30(29-24)22-12-14-23(33-3)15-13-22)20-6-5-7-21(16-20)28-26(31)19-10-8-18(2)9-11-19/h5-17H,4H2,1-3H3,(H,28,31).
What are the key properties of ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46094228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).