methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate

C20H18F3N3O3S — CID 46183892

IUPACmethyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(Cn2nc(C)cc2C(F)(F)F)csc1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-11-4-6-13(7-5-11)17(27)24-18-16(19(28)29-3)14(10-30-18)9-26-15(20(21,22)23)8-12(2)25-26/h4-8,10H,9H2,1-3H3,(H,24,27)
InChIKeyONHOGWRUGSXRGU-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.67
Rot. Bonds5

About methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate

methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate (PubChem CID 46183892) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate
PubChem CID46183892
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Namemethyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(Cn2nc(C)cc2C(F)(F)F)csc1NC(=O)c1ccc(C)cc1
InChIInChI=1S/C20H18F3N3O3S/c1-11-4-6-13(7-5-11)17(27)24-18-16(19(28)29-3)14(10-30-18)9-26-15(20(21,22)23)8-12(2)25-26/h4-8,10H,9H2,1-3H3,(H,24,27)
InChIKeyONHOGWRUGSXRGU-UHFFFAOYSA-N
XLogP4.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate (CID 46183892) is methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate is COC(=O)c1c(Cn2nc(C)cc2C(F)(F)F)csc1NC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate?
The InChIKey is ONHOGWRUGSXRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-11-4-6-13(7-5-11)17(27)24-18-16(19(28)29-3)14(10-30-18)9-26-15(20(21,22)23)8-12(2)25-26/h4-8,10H,9H2,1-3H3,(H,24,27).
What are the key properties of methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate?
methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate has a molecular weight of 437.44 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 46183892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).