5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid

C16H13FN6O3 — CID 155220646

IUPAC5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESNc1nccnc1C(=O)Nc1cnn(Cc2ccc(F)c(C(=O)O)c2)c1
InChIInChI=1S/C16H13FN6O3/c17-12-2-1-9(5-11(12)16(25)26)7-23-8-10(6-21-23)22-15(24)13-14(18)20-4-3-19-13/h1-6,8H,7H2,(H2,18,20)(H,22,24)(H,25,26)
InChIKeyAJHOJVJDEWGYHY-UHFFFAOYSA-N
MW356.32 g/mol
LogP1.39
Rot. Bonds5

About 5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid

5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 155220646) has the molecular formula C16H13FN6O3 and a molecular weight of 356.32 g/mol. Its IUPAC name is 5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID155220646
Molecular FormulaC16H13FN6O3
Molecular Weight356.32 g/mol
Exact Mass356.10
IUPAC Name5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESNc1nccnc1C(=O)Nc1cnn(Cc2ccc(F)c(C(=O)O)c2)c1
InChIInChI=1S/C16H13FN6O3/c17-12-2-1-9(5-11(12)16(25)26)7-23-8-10(6-21-23)22-15(24)13-14(18)20-4-3-19-13/h1-6,8H,7H2,(H2,18,20)(H,22,24)(H,25,26)
InChIKeyAJHOJVJDEWGYHY-UHFFFAOYSA-N
XLogP1.39
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212451
3-amino-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212469
N-[1-[(3-acetamidophenyl)methyl]pyrazol-4-yl]-3-aminopyrazine-2-carboxamide
CID 155212371
3-amino-N-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212408
3-amino-N-[1-[(2-hydroxyphenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155220772
3-amino-N-[1-[[3-(2-methylprop-2-enoylamino)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212808
3-amino-N-[1-[[3-chloro-5-(propan-2-ylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212378
3-amino-N-[1-[[3-methyl-5-(propylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212389
3-amino-N-[1-[(3-amino-2-chlorophenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212551
3-amino-N-[1-[[3-(2-cyclohexylethylcarbamoyl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212657
3-amino-N-[1-[[3-(1-propan-2-ylpiperidin-4-yl)phenyl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide;formamide
CID 155712536
2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]benzoic acid
CID 39853418

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid (CID 155220646) is 5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid is Nc1nccnc1C(=O)Nc1cnn(Cc2ccc(F)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is AJHOJVJDEWGYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O3/c17-12-2-1-9(5-11(12)16(25)26)7-23-8-10(6-21-23)22-15(24)13-14(18)20-4-3-19-13/h1-6,8H,7H2,(H2,18,20)(H,22,24)(H,25,26).
What are the key properties of 5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid?
5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 356.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-aminopyrazine-2-carbonyl)amino]pyrazol-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 155220646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).