1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid

C13H14N4O2 — CID 174543597

IUPAC1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid
SMILES[H]/N=C(\N)c1c(C)nn(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C13H14N4O2/c1-8-10(12(14)15)11(13(18)19)17(16-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,14,15)(H,18,19)
InChIKeyPFXBEWJEFSFXOX-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.22
Rot. Bonds4

About 1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid

1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid (PubChem CID 174543597) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid
PubChem CID174543597
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid
SMILES[H]/N=C(\N)c1c(C)nn(Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C13H14N4O2/c1-8-10(12(14)15)11(13(18)19)17(16-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,14,15)(H,18,19)
InChIKeyPFXBEWJEFSFXOX-UHFFFAOYSA-N
XLogP1.22
TPSA104.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid (CID 174543597) is 1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid is [H]/N=C(\N)c1c(C)nn(Cc2ccccc2)c1C(=O)O.
What is the InChIKey of 1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid?
The InChIKey is PFXBEWJEFSFXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-10(12(14)15)11(13(18)19)17(16-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H3,14,15)(H,18,19).
What are the key properties of 1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid?
1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-carbamimidoyl-3-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 174543597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).