N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

C18H17N5O — CID 73052491

IUPACN-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H17N5O/c19-17(20)14-8-6-12(7-9-14)11-21-18(24)16-10-15(22-23-16)13-4-2-1-3-5-13/h1-10H,11H2,(H3,19,20)(H,21,24)(H,22,23)
InChIKeyMXYSMFXMGAMBSF-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.29
Rot. Bonds5

About N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 73052491) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID73052491
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H17N5O/c19-17(20)14-8-6-12(7-9-14)11-21-18(24)16-10-15(22-23-16)13-4-2-1-3-5-13/h1-10H,11H2,(H3,19,20)(H,21,24)(H,22,23)
InChIKeyMXYSMFXMGAMBSF-UHFFFAOYSA-N
XLogP2.29
TPSA107.65 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.29
H-Bond Donors ≤ 54
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

N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 156653793
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
N-[(3,4-dichlorophenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 118716752
3-phenyl-1H-pyrazole-5-carboximidamide
CID 137027831
N-benzyl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 53087401
N-[(4-carbamimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 24856375
N-benzyl-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
CID 46352032
2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 10760306
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
3-phenyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]-1H-pyrazole-5-carboxamide
CID 121165402
N,N-dimethyl-5-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]methyl]pyridine-2-carboxamide
CID 166232226

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 73052491) is N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is MXYSMFXMGAMBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c19-17(20)14-8-6-12(7-9-14)11-21-18(24)16-10-15(22-23-16)13-4-2-1-3-5-13/h1-10H,11H2,(H3,19,20)(H,21,24)(H,22,23).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 319.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 73052491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).