ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate

C26H29N3O3 — CID 46094150

IUPACethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)CC3CCCC3)c2)n(-c2cccc(C)c2)n1
InChIInChI=1S/C26H29N3O3/c1-3-32-26(31)23-17-24(29(28-23)22-13-6-8-18(2)14-22)20-11-7-12-21(16-20)27-25(30)15-19-9-4-5-10-19/h6-8,11-14,16-17,19H,3-5,9-10,15H2,1-2H3,(H,27,30)
InChIKeyHMCPJDDMEWNBLO-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.54
Rot. Bonds7

About ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate

ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate (PubChem CID 46094150) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
PubChem CID46094150
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Nameethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)CC3CCCC3)c2)n(-c2cccc(C)c2)n1
InChIInChI=1S/C26H29N3O3/c1-3-32-26(31)23-17-24(29(28-23)22-13-6-8-18(2)14-22)20-11-7-12-21(16-20)27-25(30)15-19-9-4-5-10-19/h6-8,11-14,16-17,19H,3-5,9-10,15H2,1-2H3,(H,27,30)
InChIKeyHMCPJDDMEWNBLO-UHFFFAOYSA-N
XLogP5.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[3-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094071
ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094009
ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46094112
ethyl 5-[3-(butanoylamino)phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094269
ethyl 1-(4-methoxyphenyl)-5-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 46094367
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46094099
ethyl 1-(4-methoxyphenyl)-5-[3-(3-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094256
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
ethyl 1-(3-fluorophenyl)-5-[3-(thiophene-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 46094083
ethyl 1-(4-methoxyphenyl)-5-[3-(2-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094327
ethyl 5-amino-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 75357933

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate (CID 46094150) is ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)CC3CCCC3)c2)n(-c2cccc(C)c2)n1.
What is the InChIKey of ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is HMCPJDDMEWNBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-32-26(31)23-17-24(29(28-23)22-13-6-8-18(2)14-22)20-11-7-12-21(16-20)27-25(30)15-19-9-4-5-10-19/h6-8,11-14,16-17,19H,3-5,9-10,15H2,1-2H3,(H,27,30).
What are the key properties of ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).