6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid

C16H12ClF3N2O3 — CID 66878109

IUPAC6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)cc2)c(OCC2CC2)nc1C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O3/c17-10-5-3-9(4-6-10)11-14(25-7-8-1-2-8)22-13(16(18,19)20)12(21-11)15(23)24/h3-6,8H,1-2,7H2,(H,23,24)
InChIKeyMVVWKCVQAPNFRW-UHFFFAOYSA-N
MW372.73 g/mol
LogP4.30
Rot. Bonds5

About 6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid

6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid (PubChem CID 66878109) has the molecular formula C16H12ClF3N2O3 and a molecular weight of 372.73 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid
PubChem CID66878109
Molecular FormulaC16H12ClF3N2O3
Molecular Weight372.73 g/mol
Exact Mass372.05
IUPAC Name6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(Cl)cc2)c(OCC2CC2)nc1C(F)(F)F
InChIInChI=1S/C16H12ClF3N2O3/c17-10-5-3-9(4-6-10)11-14(25-7-8-1-2-8)22-13(16(18,19)20)12(21-11)15(23)24/h3-6,8H,1-2,7H2,(H,23,24)
InChIKeyMVVWKCVQAPNFRW-UHFFFAOYSA-N
XLogP4.30
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid (CID 66878109) is 6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid is O=C(O)c1nc(-c2ccc(Cl)cc2)c(OCC2CC2)nc1C(F)(F)F.
What is the InChIKey of 6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The InChIKey is MVVWKCVQAPNFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3/c17-10-5-3-9(4-6-10)11-14(25-7-8-1-2-8)22-13(16(18,19)20)12(21-11)15(23)24/h3-6,8H,1-2,7H2,(H,23,24).
What are the key properties of 6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid has a molecular weight of 372.73 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 66878109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).