ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate

C29H24N4O3 — CID 46109435

IUPACethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc4ccccc4n3)c2)n(-c2ccccc2C)n1
InChIInChI=1S/C29H24N4O3/c1-3-36-29(35)25-18-27(33(32-25)26-14-7-4-9-19(26)2)21-11-8-12-22(17-21)30-28(34)24-16-15-20-10-5-6-13-23(20)31-24/h4-18H,3H2,1-2H3,(H,30,34)
InChIKeyKJMUSQACFIZOBC-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.82
Rot. Bonds6

About ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate

ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate (PubChem CID 46109435) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate
PubChem CID46109435
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Nameethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc4ccccc4n3)c2)n(-c2ccccc2C)n1
InChIInChI=1S/C29H24N4O3/c1-3-36-29(35)25-18-27(33(32-25)26-14-7-4-9-19(26)2)21-11-8-12-22(17-21)30-28(34)24-16-15-20-10-5-6-13-23(20)31-24/h4-18H,3H2,1-2H3,(H,30,34)
InChIKeyKJMUSQACFIZOBC-UHFFFAOYSA-N
XLogP5.82
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-[(2-chloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094332
ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094388
ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094376
ethyl 5-[3-[(2,4-difluorobenzoyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094188
ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094333
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46094393
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 1-(2-methoxyphenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92771184
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide
CID 7532485
ethyl 5-[3-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094071

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate (CID 46109435) is ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc4ccccc4n3)c2)n(-c2ccccc2C)n1.
What is the InChIKey of ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate?
The InChIKey is KJMUSQACFIZOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-3-36-29(35)25-18-27(33(32-25)26-14-7-4-9-19(26)2)21-11-8-12-22(17-21)30-28(34)24-16-15-20-10-5-6-13-23(20)31-24/h4-18H,3H2,1-2H3,(H,30,34).
What are the key properties of ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate?
ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46109435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).