N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide

C20H17FN5O+ — CID 7006363

IUPACN-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)C=Cc2cccc(F)c2)[n+](-c2nc3ccccc3[nH]2)[nH]1
InChIInChI=1S/C20H16FN5O/c1-13-11-18(24-19(27)10-9-14-5-4-6-15(21)12-14)26(25-13)20-22-16-7-2-3-8-17(16)23-20/h2-12H,1H3,(H2,22,23,24,25,27)/p+1
InChIKeyBEQNGXKMOMFEAD-UHFFFAOYSA-O
MW362.39 g/mol
LogP3.27
Rot. Bonds4

About N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide

N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide (PubChem CID 7006363) has the molecular formula C20H17FN5O+ and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide
PubChem CID7006363
Molecular FormulaC20H17FN5O+
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)C=Cc2cccc(F)c2)[n+](-c2nc3ccccc3[nH]2)[nH]1
InChIInChI=1S/C20H16FN5O/c1-13-11-18(24-19(27)10-9-14-5-4-6-15(21)12-14)26(25-13)20-22-16-7-2-3-8-17(16)23-20/h2-12H,1H3,(H2,22,23,24,25,27)/p+1
InChIKeyBEQNGXKMOMFEAD-UHFFFAOYSA-O
XLogP3.27
TPSA77.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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]-4-fluorobenzamide
CID 5112442
N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-2-cyanoacetamide
CID 2375089
(E)-N-(1H-benzimidazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 31494043
(E)-3-(3-fluorophenyl)-N-(3-methyl-2-pyridinyl)prop-2-enamide
CID 84554139
(E)-3-(3-fluorophenyl)-N-(5-propyl-1H-pyrazol-3-yl)prop-2-enamide
CID 115621065
(E)-3-(3-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 39471692
(E)-3-(3-fluorophenyl)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
CID 8533833
(Z)-N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 2173445
(E)-N-(1H-benzimidazol-2-yl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2583293
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 8927995
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8779107
N-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 78776344

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide (CID 7006363) is N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide is Cc1cc(NC(=O)C=Cc2cccc(F)c2)[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]-3-(3-fluorophenyl)prop-2-enamide?
The InChIKey is BEQNGXKMOMFEAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16FN5O/c1-13-11-18(24-19(27)10-9-14-5-4-6-15(21)12-14)26(25-13)20-22-16-7-2-3-8-17(16)23-20/h2-12H,1H3,(H2,22,23,24,25,27)/p+1.
What are the key properties of N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide?
N-[2-(1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-2-ium-3-yl]-3-(3-fluorophenyl)prop-2-enamide has a molecular weight of 362.39 g/mol, XLogP of 3.27, 4 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]-3-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 7006363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).