N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide

C18H15FN5O+ — CID 5112442

IUPACN-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2)[n+](-c2nc3ccccc3[nH]2)[nH]1
InChIInChI=1S/C18H14FN5O/c1-11-10-16(22-17(25)12-6-8-13(19)9-7-12)24(23-11)18-20-14-4-2-3-5-15(14)21-18/h2-10H,1H3,(H2,20,21,22,23,25)/p+1
InChIKeyMLYCKTONBPBRKZ-UHFFFAOYSA-O
MW336.35 g/mol
LogP2.87
Rot. Bonds3

About N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide

N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide (PubChem CID 5112442) has the molecular formula C18H15FN5O+ and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide
PubChem CID5112442
Molecular FormulaC18H15FN5O+
Molecular Weight336.35 g/mol
Exact Mass336.13
IUPAC NameN-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2)[n+](-c2nc3ccccc3[nH]2)[nH]1
InChIInChI=1S/C18H14FN5O/c1-11-10-16(22-17(25)12-6-8-13(19)9-7-12)24(23-11)18-20-14-4-2-3-5-15(14)21-18/h2-10H,1H3,(H2,20,21,22,23,25)/p+1
InChIKeyMLYCKTONBPBRKZ-UHFFFAOYSA-O
XLogP2.87
TPSA77.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide
CID 2375089
N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 7006363
N-[4-chloro-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-4-fluorobenzamide
CID 71901581
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-fluorobenzamide
CID 17100747
4-(1H-benzimidazol-2-yl)-N-(2-fluorophenyl)benzamide
CID 100577627
4-(1H-benzimidazol-2-yl)-N-(2,6-dimethylphenyl)benzamide
CID 100577552
2-(2,5-difluorophenyl)-1H-benzimidazole
CID 43348986
N-[2-(1H-benzimidazol-2-ylamino)-2-oxoethyl]-4-tert-butylbenzamide
CID 9111149
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-fluorobenzamide
CID 18116392
N-(1H-benzimidazol-2-yl)pyridine-4-carboxamide
CID 896334
N-[4-chloro-2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-4-methylbenzamide
CID 100654599
N-[2-(1H-benzimidazol-2-yl)-5-methylpyrazol-3-yl]-2,4-difluorobenzamide
CID 5042148

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide (CID 5112442) is N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide is Cc1cc(NC(=O)c2ccc(F)cc2)[n+](-c2nc3ccccc3[nH]2)[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide?
The InChIKey is MLYCKTONBPBRKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14FN5O/c1-11-10-16(22-17(25)12-6-8-13(19)9-7-12)24(23-11)18-20-14-4-2-3-5-15(14)21-18/h2-10H,1H3,(H2,20,21,22,23,25)/p+1.
What are the key properties of N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide?
N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide has a molecular weight of 336.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 5112442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).