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

C26H24N4O3S — CID 46094333

IUPACethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cccnc3SC)c2)n(-c2ccccc2C)n1
InChIInChI=1S/C26H24N4O3S/c1-4-33-26(32)21-16-23(30(29-21)22-13-6-5-9-17(22)2)18-10-7-11-19(15-18)28-24(31)20-12-8-14-27-25(20)34-3/h5-16H,4H2,1-3H3,(H,28,31)
InChIKeyRBXFNMCTPNZZJA-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.39
Rot. Bonds7

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

ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 46094333) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate
PubChem CID46094333
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Nameethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cccnc3SC)c2)n(-c2ccccc2C)n1
InChIInChI=1S/C26H24N4O3S/c1-4-33-26(32)21-16-23(30(29-21)22-13-6-5-9-17(22)2)18-10-7-11-19(15-18)28-24(31)20-12-8-14-27-25(20)34-3/h5-16H,4H2,1-3H3,(H,28,31)
InChIKeyRBXFNMCTPNZZJA-UHFFFAOYSA-N
XLogP5.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[(2,4-difluorobenzoyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094188
ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(2-methylphenyl)pyrazole-3-carboxylate
CID 46094376
ethyl 1-(2-methylphenyl)-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 46109435
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-methylphenyl)pyrazole-3-carboxylate
CID 46094388
ethyl 5-[3-(1-benzothiophene-3-carbonylamino)phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094175
ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094373
ethyl 5-[3-[(3-methoxybenzoyl)amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094004
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 5-[3-(2,1,3-benzoxadiazole-5-carbonylamino)phenyl]-1-(2-methoxyphenyl)pyrazole-3-carboxylate
CID 46094393
ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46094099

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate (CID 46094333) is ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3cccnc3SC)c2)n(-c2ccccc2C)n1.
What is the InChIKey of ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is RBXFNMCTPNZZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-4-33-26(32)21-16-23(30(29-21)22-13-6-5-9-17(22)2)18-10-7-11-19(15-18)28-24(31)20-12-8-14-27-25(20)34-3/h5-16H,4H2,1-3H3,(H,28,31).
What are the key properties of ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylphenyl)-5-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46094333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).