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

C17H11BrF3N5O3 — CID 2810112

IUPAC3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C17H11BrF3N5O3/c1-26-14(24-15(27)11-12(16(28)29)23-7-6-22-11)10(13(25-26)17(19,20)21)8-2-4-9(18)5-3-8/h2-7H,1H3,(H,24,27)(H,28,29)
InChIKeyVFVLHYPBYRQZJW-UHFFFAOYSA-N
MW470.21 g/mol
LogP3.61
Rot. Bonds4

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

3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 2810112) has the molecular formula C17H11BrF3N5O3 and a molecular weight of 470.21 g/mol. Its IUPAC name is 3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID2810112
Molecular FormulaC17H11BrF3N5O3
Molecular Weight470.21 g/mol
Exact Mass469.00
IUPAC Name3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C17H11BrF3N5O3/c1-26-14(24-15(27)11-12(16(28)29)23-7-6-22-11)10(13(25-26)17(19,20)21)8-2-4-9(18)5-3-8/h2-7H,1H3,(H,24,27)(H,28,29)
InChIKeyVFVLHYPBYRQZJW-UHFFFAOYSA-N
XLogP3.61
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.21
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid (CID 2810112) is 3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid is Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1nccnc1C(=O)O.
What is the InChIKey of 3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is VFVLHYPBYRQZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N5O3/c1-26-14(24-15(27)11-12(16(28)29)23-7-6-22-11)10(13(25-26)17(19,20)21)8-2-4-9(18)5-3-8/h2-7H,1H3,(H,24,27)(H,28,29).
What are the key properties of 3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 470.21 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 2810112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).