3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid

C18H11F6N5O3 — CID 2810114

IUPAC3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C18H11F6N5O3/c1-29-14(27-15(30)11-12(16(31)32)26-6-5-25-11)10(13(28-29)18(22,23)24)8-3-2-4-9(7-8)17(19,20)21/h2-7H,1H3,(H,27,30)(H,31,32)
InChIKeyPSFBZPMKHLOAHQ-UHFFFAOYSA-N
MW459.31 g/mol
LogP3.87
Rot. Bonds4

About 3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid

3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 2810114) has the molecular formula C18H11F6N5O3 and a molecular weight of 459.31 g/mol. Its IUPAC name is 3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID2810114
Molecular FormulaC18H11F6N5O3
Molecular Weight459.31 g/mol
Exact Mass459.08
IUPAC Name3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C18H11F6N5O3/c1-29-14(27-15(30)11-12(16(31)32)26-6-5-25-11)10(13(28-29)18(22,23)24)8-3-2-4-9(7-8)17(19,20)21/h2-7H,1H3,(H,27,30)(H,31,32)
InChIKeyPSFBZPMKHLOAHQ-UHFFFAOYSA-N
XLogP3.87
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid (CID 2810114) is 3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid is Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)c1nccnc1C(=O)O.
What is the InChIKey of 3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is PSFBZPMKHLOAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N5O3/c1-29-14(27-15(30)11-12(16(31)32)26-6-5-25-11)10(13(28-29)18(22,23)24)8-3-2-4-9(7-8)17(19,20)21/h2-7H,1H3,(H,27,30)(H,31,32).
What are the key properties of 3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 459.31 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 2810114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).