ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H17F3N4O3S — CID 43074499

IUPACethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)c3cccnc3SC)cc2)c1C(F)(F)F
InChIInChI=1S/C20H17F3N4O3S/c1-3-30-19(29)15-11-25-27(16(15)20(21,22)23)13-8-6-12(7-9-13)26-17(28)14-5-4-10-24-18(14)31-2/h4-11H,3H2,1-2H3,(H,26,28)
InChIKeyZUXVCFPNBGQQMC-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.44
Rot. Bonds6

About ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 43074499) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID43074499
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Nameethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)c3cccnc3SC)cc2)c1C(F)(F)F
InChIInChI=1S/C20H17F3N4O3S/c1-3-30-19(29)15-11-25-27(16(15)20(21,22)23)13-8-6-12(7-9-13)26-17(28)14-5-4-10-24-18(14)31-2/h4-11H,3H2,1-2H3,(H,26,28)
InChIKeyZUXVCFPNBGQQMC-UHFFFAOYSA-N
XLogP4.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[4-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 31971380
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CID 43074523
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-[4-[(3-methyl-2-nitrobenzoyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074513
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52585255
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-[(3-acetamido-4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651709
ethyl 1-[4-[(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112845415

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 43074499) is ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)c3cccnc3SC)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is ZUXVCFPNBGQQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-3-30-19(29)15-11-25-27(16(15)20(21,22)23)13-8-6-12(7-9-13)26-17(28)14-5-4-10-24-18(14)31-2/h4-11H,3H2,1-2H3,(H,26,28).
What are the key properties of ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 450.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 43074499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).