1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C19H16F3N3O4S2 — CID 11248428

IUPAC1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCn1nc(-c2ccc(S(=O)(=O)NC3(C(=O)O)CC3c3ccccc3)s2)cc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O4S2/c1-25-15(19(20,21)22)9-13(23-25)14-7-8-16(30-14)31(28,29)24-18(17(26)27)10-12(18)11-5-3-2-4-6-11/h2-9,12,24H,10H2,1H3,(H,26,27)
InChIKeyXISHVJWFHWYNGY-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.46
Rot. Bonds6

About 1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 11248428) has the molecular formula C19H16F3N3O4S2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID11248428
Molecular FormulaC19H16F3N3O4S2
Molecular Weight471.48 g/mol
Exact Mass471.05
IUPAC Name1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCn1nc(-c2ccc(S(=O)(=O)NC3(C(=O)O)CC3c3ccccc3)s2)cc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O4S2/c1-25-15(19(20,21)22)9-13(23-25)14-7-8-16(30-14)31(28,29)24-18(17(26)27)10-12(18)11-5-3-2-4-6-11/h2-9,12,24H,10H2,1H3,(H,26,27)
InChIKeyXISHVJWFHWYNGY-UHFFFAOYSA-N
XLogP3.46
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 11248428) is 1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is Cn1nc(-c2ccc(S(=O)(=O)NC3(C(=O)O)CC3c3ccccc3)s2)cc1C(F)(F)F.
What is the InChIKey of 1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is XISHVJWFHWYNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S2/c1-25-15(19(20,21)22)9-13(23-25)14-7-8-16(30-14)31(28,29)24-18(17(26)27)10-12(18)11-5-3-2-4-6-11/h2-9,12,24H,10H2,1H3,(H,26,27).
What are the key properties of 1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 471.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11248428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).