3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid

C16H13N5O3 — CID 42545240

IUPAC3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCn1nc(-c2ccccc2)cc1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C16H13N5O3/c1-21-12(9-11(20-21)10-5-3-2-4-6-10)19-15(22)13-14(16(23)24)18-8-7-17-13/h2-9H,1H3,(H,19,22)(H,23,24)
InChIKeyNFRXFVVHLIFKHY-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.83
Rot. Bonds4

About 3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid

3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 42545240) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID42545240
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
SMILESCn1nc(-c2ccccc2)cc1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C16H13N5O3/c1-21-12(9-11(20-21)10-5-3-2-4-6-10)19-15(22)13-14(16(23)24)18-8-7-17-13/h2-9H,1H3,(H,19,22)(H,23,24)
InChIKeyNFRXFVVHLIFKHY-UHFFFAOYSA-N
XLogP1.83
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.83
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-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid (CID 42545240) is 3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid is Cn1nc(-c2ccccc2)cc1NC(=O)c1nccnc1C(=O)O.
What is the InChIKey of 3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is NFRXFVVHLIFKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-21-12(9-11(20-21)10-5-3-2-4-6-10)19-15(22)13-14(16(23)24)18-8-7-17-13/h2-9H,1H3,(H,19,22)(H,23,24).
What are the key properties of 3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid?
3-[(1-methyl-3-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 323.31 g/mol, XLogP of 1.83, 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-phenylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 42545240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).