2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole

C14H14ClFN4 — CID 82874425

IUPAC2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2cc(F)ccc2n1Cc1ccn(C)n1
InChIInChI=1S/C14H14ClFN4/c1-9(15)14-17-12-7-10(16)3-4-13(12)20(14)8-11-5-6-19(2)18-11/h3-7,9H,8H2,1-2H3
InChIKeyBTHAZXSICHZIAC-UHFFFAOYSA-N
MW292.75 g/mol
LogP3.26
Rot. Bonds3

About 2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole

2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole (PubChem CID 82874425) has the molecular formula C14H14ClFN4 and a molecular weight of 292.75 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
PubChem CID82874425
Molecular FormulaC14H14ClFN4
Molecular Weight292.75 g/mol
Exact Mass292.09
IUPAC Name2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2cc(F)ccc2n1Cc1ccn(C)n1
InChIInChI=1S/C14H14ClFN4/c1-9(15)14-17-12-7-10(16)3-4-13(12)20(14)8-11-5-6-19(2)18-11/h3-7,9H,8H2,1-2H3
InChIKeyBTHAZXSICHZIAC-UHFFFAOYSA-N
XLogP3.26
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82873688
6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82873445
5-bromo-2-(1-chloroethyl)-1-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole
CID 106105762
2-(1-chloroethyl)-5-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60902916
2-(1-chloroethyl)-5-fluoro-1-(furan-2-ylmethyl)benzimidazole
CID 43666310
2-[[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375758
2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 63960208
3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 43666167
4-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]butanamide
CID 60863436
2-(1-chloroethyl)-1-(2-ethoxypropyl)-5-fluorobenzimidazole
CID 113477854
2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763471
2-(1-chloroethyl)-6-fluoro-1-[(4-methylphenyl)methyl]benzimidazole
CID 62377194

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole (CID 82874425) is 2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole is CC(Cl)c1nc2cc(F)ccc2n1Cc1ccn(C)n1.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The InChIKey is BTHAZXSICHZIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4/c1-9(15)14-17-12-7-10(16)3-4-13(12)20(14)8-11-5-6-19(2)18-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole has a molecular weight of 292.75 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 82874425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).