2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C18H19ClF3N3O5S — CID 19267890

IUPAC2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C18H19ClF3N3O5S/c1-6-29-17(28)12-8(4)9(16(27)30-7(2)3)15(31-12)23-14(26)11-10(19)13(18(20,21)22)25(5)24-11/h7H,6H2,1-5H3,(H,23,26)
InChIKeyBPZKXWULYPTJGP-UHFFFAOYSA-N
MW481.88 g/mol
LogP4.46
Rot. Bonds6

About 2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19267890) has the molecular formula C18H19ClF3N3O5S and a molecular weight of 481.88 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19267890
Molecular FormulaC18H19ClF3N3O5S
Molecular Weight481.88 g/mol
Exact Mass481.07
IUPAC Name2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C18H19ClF3N3O5S/c1-6-29-17(28)12-8(4)9(16(27)30-7(2)3)15(31-12)23-14(26)11-10(19)13(18(20,21)22)25(5)24-11/h7H,6H2,1-5H3,(H,23,26)
InChIKeyBPZKXWULYPTJGP-UHFFFAOYSA-N
XLogP4.46
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19267890) is 2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)c(C(=O)OC(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is BPZKXWULYPTJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3O5S/c1-6-29-17(28)12-8(4)9(16(27)30-7(2)3)15(31-12)23-14(26)11-10(19)13(18(20,21)22)25(5)24-11/h7H,6H2,1-5H3,(H,23,26).
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 481.88 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propan-2-yl 5-[[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19267890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).