1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid

C17H13F3N4O3S — CID 59608703

IUPAC1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(C)c(NC(=O)c3cc(C(F)(F)F)cs3)c2C(=O)O)cn1
InChIInChI=1S/C17H13F3N4O3S/c1-8-3-4-9(6-21-8)13-12(16(26)27)14(24(2)23-13)22-15(25)11-5-10(7-28-11)17(18,19)20/h3-7H,1-2H3,(H,22,25)(H,26,27)
InChIKeyCKSCKKRAQHZALD-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.82
Rot. Bonds4

About 1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid

1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid (PubChem CID 59608703) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid
PubChem CID59608703
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Name1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(C)c(NC(=O)c3cc(C(F)(F)F)cs3)c2C(=O)O)cn1
InChIInChI=1S/C17H13F3N4O3S/c1-8-3-4-9(6-21-8)13-12(16(26)27)14(24(2)23-13)22-15(25)11-5-10(7-28-11)17(18,19)20/h3-7H,1-2H3,(H,22,25)(H,26,27)
InChIKeyCKSCKKRAQHZALD-UHFFFAOYSA-N
XLogP3.82
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Azane;3-[(4-methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 25110609
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25126500
5-[2,6-Difluoro-4-(1-hydroxy-1-methylethyl)phenyl]-2-{[6-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]amino}thiophene-3-carboxamide
CID 59525713
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(2-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59526332
5-[2,6-Difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 59526373
2-Ethyl-7-[3-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 69191870
5-[2-(4-Fluoro-3-methylanilino)-4-(3-thiophen-3-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 70900912
Ethyl 1-[6-[3-(hydroxymethyl)thiophen-2-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118628866
Ethyl 1-[6-[3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]thiophen-2-yl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 130203193
2-[[4-(2-Fluoropropan-2-yl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 171646330
5-Thiophen-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylic acid
CID 171646368
2-[[2-[1-(2-Fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
CID 176006558

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid (CID 59608703) is 1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid is Cc1ccc(-c2nn(C)c(NC(=O)c3cc(C(F)(F)F)cs3)c2C(=O)O)cn1.
What is the InChIKey of 1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid?
The InChIKey is CKSCKKRAQHZALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c1-8-3-4-9(6-21-8)13-12(16(26)27)14(24(2)23-13)22-15(25)11-5-10(7-28-11)17(18,19)20/h3-7H,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid?
1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid has a molecular weight of 410.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 59608703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).