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

C19H16F3N3O3S — CID 67089240

IUPAC2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate
SMILESCn1nc(-c2ccc(C(=O)OCCc3ccc(C(N)=O)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O3S/c1-25-16(19(20,21)22)10-13(24-25)14-6-7-15(29-14)18(27)28-9-8-11-2-4-12(5-3-11)17(23)26/h2-7,10H,8-9H2,1H3,(H2,23,26)
InChIKeyYXUVRACSDXSZDW-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.67
Rot. Bonds6

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

2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate (PubChem CID 67089240) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is 2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate
PubChem CID67089240
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate
SMILESCn1nc(-c2ccc(C(=O)OCCc3ccc(C(N)=O)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O3S/c1-25-16(19(20,21)22)10-13(24-25)14-6-7-15(29-14)18(27)28-9-8-11-2-4-12(5-3-11)17(23)26/h2-7,10H,8-9H2,1H3,(H2,23,26)
InChIKeyYXUVRACSDXSZDW-UHFFFAOYSA-N
XLogP3.67
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The IUPAC name of 2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate (CID 67089240) is 2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for 2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The canonical SMILES for 2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate is Cn1nc(-c2ccc(C(=O)OCCc3ccc(C(N)=O)cc3)s2)cc1C(F)(F)F.
What is the InChIKey of 2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The InChIKey is YXUVRACSDXSZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c1-25-16(19(20,21)22)10-13(24-25)14-6-7-15(29-14)18(27)28-9-8-11-2-4-12(5-3-11)17(23)26/h2-7,10H,8-9H2,1H3,(H2,23,26).
What are the key properties of 2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate has a molecular weight of 423.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoylphenyl)ethyl 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 67089240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).