methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate

C17H13F2N3O3S — CID 58657074

IUPACmethyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccn(CC(=O)Nc3cc(F)cc(F)c3)n2)s1
InChIInChI=1S/C17H13F2N3O3S/c1-25-17(24)15-3-2-14(26-15)13-4-5-22(21-13)9-16(23)20-12-7-10(18)6-11(19)8-12/h2-8H,9H2,1H3,(H,20,23)
InChIKeyDFFZXAPTTFEKPV-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.32
Rot. Bonds5

About methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate

methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate (PubChem CID 58657074) has the molecular formula C17H13F2N3O3S and a molecular weight of 377.37 g/mol. Its IUPAC name is methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate
PubChem CID58657074
Molecular FormulaC17H13F2N3O3S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Namemethyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccn(CC(=O)Nc3cc(F)cc(F)c3)n2)s1
InChIInChI=1S/C17H13F2N3O3S/c1-25-17(24)15-3-2-14(26-15)13-4-5-22(21-13)9-16(23)20-12-7-10(18)6-11(19)8-12/h2-8H,9H2,1H3,(H,20,23)
InChIKeyDFFZXAPTTFEKPV-UHFFFAOYSA-N
XLogP3.32
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate (CID 58657074) is methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccn(CC(=O)Nc3cc(F)cc(F)c3)n2)s1.
What is the InChIKey of methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate?
The InChIKey is DFFZXAPTTFEKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3S/c1-25-17(24)15-3-2-14(26-15)13-4-5-22(21-13)9-16(23)20-12-7-10(18)6-11(19)8-12/h2-8H,9H2,1H3,(H,20,23).
What are the key properties of methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate?
methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate has a molecular weight of 377.37 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 58657074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).