1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole

C13H12F2N4 — CID 116620874

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole
SMILESCCn1cc(Cn2cnc3cc(F)c(F)cc32)cn1
InChIInChI=1S/C13H12F2N4/c1-2-19-7-9(5-17-19)6-18-8-16-12-3-10(14)11(15)4-13(12)18/h3-5,7-8H,2,6H2,1H3
InChIKeyWAAAJJKSVHFXNX-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.58
Rot. Bonds3

About 1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole

1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole (PubChem CID 116620874) has the molecular formula C13H12F2N4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole
PubChem CID116620874
Molecular FormulaC13H12F2N4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole
SMILESCCn1cc(Cn2cnc3cc(F)c(F)cc32)cn1
InChIInChI=1S/C13H12F2N4/c1-2-19-7-9(5-17-19)6-18-8-16-12-3-10(14)11(15)4-13(12)18/h3-5,7-8H,2,6H2,1H3
InChIKeyWAAAJJKSVHFXNX-UHFFFAOYSA-N
XLogP2.58
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one
CID 138001717
7-bromo-3-[(1-ethylpyrazol-4-yl)methyl]quinazolin-4-one
CID 115299850
1-(ethoxymethyl)-5,6-difluorobenzimidazole
CID 116620910
1-[(1-ethylpyrazol-4-yl)methyl]-1,2,4-triazol-3-amine
CID 62126352
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5,6-difluorobenzimidazole
CID 31807787
4-(chloromethyl)-1-[(1-ethylpyrazol-4-yl)methyl]imidazole
CID 106720874
5,6-difluoro-1-[[2-(2-methoxyethoxy)-4-pyridinyl]methyl]benzimidazole
CID 75519939
5,6-difluoro-1-(2-methylsulfanylethyl)benzimidazole
CID 115578027
5,6-difluoro-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 116620901
1-[(2-chlorophenyl)methyl]-5,6-difluorobenzimidazole
CID 31788167
5,6-difluoro-1-(furan-2-ylmethyl)benzimidazole
CID 113223340
4-(chloromethyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrazole
CID 62730205

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole (CID 116620874) is 1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole is CCn1cc(Cn2cnc3cc(F)c(F)cc32)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole?
The InChIKey is WAAAJJKSVHFXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4/c1-2-19-7-9(5-17-19)6-18-8-16-12-3-10(14)11(15)4-13(12)18/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole?
1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole has a molecular weight of 262.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-5,6-difluorobenzimidazole is sourced from PubChem (CID 116620874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).