1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea

C12H14N6O — CID 136745371

IUPAC1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea
SMILES[H]/N=C(\N)c1cn[nH]c1NC(=O)NCc1ccccc1
InChIInChI=1S/C12H14N6O/c13-10(14)9-7-16-18-11(9)17-12(19)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14)(H3,15,16,17,18,19)
InChIKeyKAOAXLHISYISMY-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.02
Rot. Bonds4

About 1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea

1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea (PubChem CID 136745371) has the molecular formula C12H14N6O and a molecular weight of 258.29 g/mol. Its IUPAC name is 1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea
PubChem CID136745371
Molecular FormulaC12H14N6O
Molecular Weight258.29 g/mol
Exact Mass258.12
IUPAC Name1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea
SMILES[H]/N=C(\N)c1cn[nH]c1NC(=O)NCc1ccccc1
InChIInChI=1S/C12H14N6O/c13-10(14)9-7-16-18-11(9)17-12(19)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14)(H3,15,16,17,18,19)
InChIKeyKAOAXLHISYISMY-UHFFFAOYSA-N
XLogP1.02
TPSA119.68 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea
CID 107654630
2-(benzylamino)benzenecarboximidamide
CID 82253277
5-(ethenylamino)-1H-pyrazole-4-carboximidamide
CID 136593831
1-(3-amino-3-imino-2,2-dimethylpropyl)-3-benzylurea
CID 107654653
2-[2-(benzylcarbamoylamino)phenyl]acetamide
CID 51080430
carbamimidoyl N-benzylcarbamate
CID 68502456
acetic acid;1-[(3-carbamimidoylphenyl)methyl]-3-(2-fluorophenyl)urea
CID 155858791
N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 73052491
1-(2-aminophenyl)-3-benzylurea
CID 86135193
N-benzyl-5-(4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 71824647
1-benzyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)urea
CID 107653962
1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea
CID 107654444

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea?
The IUPAC name of 1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea (CID 136745371) is 1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea.
What is the SMILES notation for 1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea?
The canonical SMILES for 1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea is [H]/N=C(\N)c1cn[nH]c1NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea?
The InChIKey is KAOAXLHISYISMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c13-10(14)9-7-16-18-11(9)17-12(19)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14)(H3,15,16,17,18,19).
What are the key properties of 1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea?
1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea has a molecular weight of 258.29 g/mol, XLogP of 1.02, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-carbamimidoyl-1H-pyrazol-5-yl)urea is sourced from PubChem (CID 136745371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).