5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid

C16H17N3O4 — CID 120685644

IUPAC5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)NCC(CCO)c2ccccc2)cn1
InChIInChI=1S/C16H17N3O4/c20-7-6-12(11-4-2-1-3-5-11)8-19-15(21)13-9-18-14(10-17-13)16(22)23/h1-5,9-10,12,20H,6-8H2,(H,19,21)(H,22,23)
InChIKeyARWQJFRZSKITIW-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.07
Rot. Bonds7

About 5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid

5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685644) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID120685644
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(=O)NCC(CCO)c2ccccc2)cn1
InChIInChI=1S/C16H17N3O4/c20-7-6-12(11-4-2-1-3-5-11)8-19-15(21)13-9-18-14(10-17-13)16(22)23/h1-5,9-10,12,20H,6-8H2,(H,19,21)(H,22,23)
InChIKeyARWQJFRZSKITIW-UHFFFAOYSA-N
XLogP1.07
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-methyl-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685110
1-(4-hydroxy-2-phenylbutyl)-3-pyridin-2-ylurea
CID 111450045
5-methyl-N-(2-phenylpropyl)pyrazine-2-carboxamide
CID 18209356
4-ethylsulfanyl-N-(4-hydroxy-2-phenylbutyl)benzamide
CID 110000117
3-amino-N-(4-hydroxy-2-phenylbutyl)-3-phenylpropanamide
CID 119951620
N-[(2S)-4-hydroxy-2-phenylbutyl]cyclopent-3-ene-1-carboxamide
CID 97054329
2-ethyl-5-[(4-hydroxy-2-phenylbutyl)carbamoyl]furan-3-carboxylic acid
CID 120821888
5-chloro-N-[2-(dimethylamino)-2-phenylethyl]pyrazine-2-carboxamide
CID 103817041
5-[(4-hydroxy-2-methylpentyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120685745
5-[(3-methyl-1-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid
CID 120684810
1-(1-cyclopropylpiperidin-4-yl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111450416
(3S)-N-[(2R)-4-hydroxy-2-phenylbutyl]pyrrolidine-3-carboxamide
CID 129467437

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid (CID 120685644) is 5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(C(=O)NCC(CCO)c2ccccc2)cn1.
What is the InChIKey of 5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is ARWQJFRZSKITIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-7-6-12(11-4-2-1-3-5-11)8-19-15(21)13-9-18-14(10-17-13)16(22)23/h1-5,9-10,12,20H,6-8H2,(H,19,21)(H,22,23).
What are the key properties of 5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid?
5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-2-phenylbutyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).