propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate

C16H16ClF3N4O4S — CID 19267898

IUPACpropyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)sc(C(N)=O)c1C
InChIInChI=1S/C16H16ClF3N4O4S/c1-4-5-28-15(27)7-6(2)10(12(21)25)29-14(7)22-13(26)9-8(17)11(16(18,19)20)24(3)23-9/h4-5H2,1-3H3,(H2,21,25)(H,22,26)
InChIKeyIZXGEEOPBJZUNK-UHFFFAOYSA-N
MW452.84 g/mol
LogP3.38
Rot. Bonds6

About propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate

propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19267898) has the molecular formula C16H16ClF3N4O4S and a molecular weight of 452.84 g/mol. Its IUPAC name is propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID19267898
Molecular FormulaC16H16ClF3N4O4S
Molecular Weight452.84 g/mol
Exact Mass452.05
IUPAC Namepropyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)sc(C(N)=O)c1C
InChIInChI=1S/C16H16ClF3N4O4S/c1-4-5-28-15(27)7-6(2)10(12(21)25)29-14(7)22-13(26)9-8(17)11(16(18,19)20)24(3)23-9/h4-5H2,1-3H3,(H2,21,25)(H,22,26)
InChIKeyIZXGEEOPBJZUNK-UHFFFAOYSA-N
XLogP3.38
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.84
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 1111137
methyl 2-{[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 6466787
2-methyl 4-propyl 5-{[4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}-3-methylthiophene-2,4-dicarboxylate
CID 11839076
diethyl 5-{[4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)butanoyl]amino}-3-methylthiophene-2,4-dicarboxylate
CID 12004970
ethyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 996760
isopropyl 4,5-dimethyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophenecarboxylate
CID 1022829
diethyl 3-methyl-5-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-2,4-thiophenedicarboxylate
CID 1100790
diethyl 5-({[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 1100797
Ethyl 2-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1222009
ethyl 5-acetyl-4-methyl-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)thiophene-3-carboxylate
CID 1129729
ethyl 4,5-dimethyl-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)thiophene-3-carboxylate
CID 1129731
Ethyl 5-acetyl-4-methyl-2-{2-[3-(trifluoromethyl)(4,5,6-trihydrocyclopenta[2,1-d]pyrazolyl)]acetylamino}thiophene-3-carboxylate
CID 1129768

Frequently Asked Questions

What is the IUPAC name of propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 19267898) is propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)sc(C(N)=O)c1C.
What is the InChIKey of propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is IZXGEEOPBJZUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O4S/c1-4-5-28-15(27)7-6(2)10(12(21)25)29-14(7)22-13(26)9-8(17)11(16(18,19)20)24(3)23-9/h4-5H2,1-3H3,(H2,21,25)(H,22,26).
What are the key properties of propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate?
propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 452.84 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-carbamoyl-2-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19267898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).