2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one

C17H13N5O — CID 136500935

IUPAC2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one
SMILES[H]/N=C/c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C17H13N5O/c18-10-12-15(11-6-2-1-3-7-11)21-22(16(12)23)17-19-13-8-4-5-9-14(13)20-17/h1-10,18,21H,(H,19,20)/b18-10+
InChIKeyBQPNQNKMADPTFU-VCHYOVAHSA-N
MW303.32 g/mol
LogP2.71
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one (PubChem CID 136500935) has the molecular formula C17H13N5O and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one
PubChem CID136500935
Molecular FormulaC17H13N5O
Molecular Weight303.32 g/mol
Exact Mass303.11
IUPAC Name2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one
SMILES[H]/N=C/c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3[nH]2)c1=O
InChIInChI=1S/C17H13N5O/c18-10-12-15(11-6-2-1-3-7-11)21-22(16(12)23)17-19-13-8-4-5-9-14(13)20-17/h1-10,18,21H,(H,19,20)/b18-10+
InChIKeyBQPNQNKMADPTFU-VCHYOVAHSA-N
XLogP2.71
TPSA90.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-4-methanimidoyl-5-(4-methylphenyl)-1H-pyrazol-3-one
CID 137214947
ethyl 3-[2-(1H-benzimidazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]propanoate
CID 16584269
2-(1H-benzimidazol-2-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 17121688
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 155925824
3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-phenylpyrrolidine-2,5-dione
CID 17121690
tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate
CID 146569157
2-(1H-benzimidazol-2-yl)-4-[(4-tert-butylphenyl)methyl]-5-methyl-1H-pyrazol-3-one;hydrochloride
CID 163329574
2-(1H-benzimidazol-2-yl)-5-(phenoxymethyl)-1H-pyrazol-3-one
CID 17121678
2-(3-phenylpyrazol-1-yl)-1H-benzimidazole
CID 66014145
2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one
CID 138482805
2-(1,3-benzothiazol-2-yl)-4-(2,3-dihydro-1H-inden-2-yliminomethyl)-5-phenyl-1H-pyrazol-3-one
CID 135747445
2-(1H-benzimidazol-2-yl)-4-[2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one
CID 146569068

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one (CID 136500935) is 2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one is [H]/N=C/c1c(-c2ccccc2)[nH]n(-c2nc3ccccc3[nH]2)c1=O.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one?
The InChIKey is BQPNQNKMADPTFU-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13N5O/c18-10-12-15(11-6-2-1-3-7-11)21-22(16(12)23)17-19-13-8-4-5-9-14(13)20-17/h1-10,18,21H,(H,19,20)/b18-10+.
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one has a molecular weight of 303.32 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-methanimidoyl-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 136500935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).