1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide

C19H19N5O — CID 24857697

IUPAC1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C19H19N5O/c20-18(21)16-8-6-14(7-9-16)10-22-19(25)17-11-23-24(13-17)12-15-4-2-1-3-5-15/h1-9,11,13H,10,12H2,(H3,20,21)(H,22,25)
InChIKeySAVNTVHVERKVOD-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.15
Rot. Bonds6

About 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide

1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 24857697) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID24857697
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C19H19N5O/c20-18(21)16-8-6-14(7-9-16)10-22-19(25)17-11-23-24(13-17)12-15-4-2-1-3-5-15/h1-9,11,13H,10,12H2,(H3,20,21)(H,22,25)
InChIKeySAVNTVHVERKVOD-UHFFFAOYSA-N
XLogP2.15
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.15
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-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide (CID 24857697) is 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is SAVNTVHVERKVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c20-18(21)16-8-6-14(7-9-16)10-22-19(25)17-11-23-24(13-17)12-15-4-2-1-3-5-15/h1-9,11,13H,10,12H2,(H3,20,21)(H,22,25).
What are the key properties of 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide?
1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 333.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-carbamimidoylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 24857697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).