propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C16H16BrF3N4O4S — CID 19268200

IUPACpropan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c1C(=O)OC(C)C
InChIInChI=1S/C16H16BrF3N4O4S/c1-5(2)28-15(27)7-6(3)10(12(21)25)29-14(7)22-13(26)9-8(17)11(16(18,19)20)24(4)23-9/h5H,1-4H3,(H2,21,25)(H,22,26)
InChIKeyHQUGRDUUPCMFIL-UHFFFAOYSA-N
MW497.29 g/mol
LogP3.49
Rot. Bonds5

About propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19268200) has the molecular formula C16H16BrF3N4O4S and a molecular weight of 497.29 g/mol. Its IUPAC name is propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19268200
Molecular FormulaC16H16BrF3N4O4S
Molecular Weight497.29 g/mol
Exact Mass496.00
IUPAC Namepropan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c1C(=O)OC(C)C
InChIInChI=1S/C16H16BrF3N4O4S/c1-5(2)28-15(27)7-6(3)10(12(21)25)29-14(7)22-13(26)9-8(17)11(16(18,19)20)24(4)23-9/h5H,1-4H3,(H2,21,25)(H,22,26)
InChIKeyHQUGRDUUPCMFIL-UHFFFAOYSA-N
XLogP3.49
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268188
propan-2-yl 2-[(3-bromopyrazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19462107
propan-2-yl 5-carbamoyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19474812
propan-2-yl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534675
propan-2-yl 5-carbamoyl-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19474529
propan-2-yl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841124
propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17372687
propan-2-yl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19533365
2-O-ethyl 4-O-propan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262732
propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19563850
propan-2-yl 5-carbamoyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 17266498
propan-2-yl 5-carbamoyl-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225232

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19268200) is propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is HQUGRDUUPCMFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N4O4S/c1-5(2)28-15(27)7-6(3)10(12(21)25)29-14(7)22-13(26)9-8(17)11(16(18,19)20)24(4)23-9/h5H,1-4H3,(H2,21,25)(H,22,26).
What are the key properties of propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 497.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19268200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).