5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole

C15H16ClFN4 — CID 79277389

IUPAC5-(2-chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCC1=C(C=CC=C1F)N2C(=NC3=C2N(N=C3C)C)CCCl
InChIInChI=1S/C15H16ClFN4/c1-9-11(17)5-4-6-12(9)21-13(7-8-16)18-14-10(2)19-20(3)15(14)21/h4-6H,7-8H2,1-3H3
InChIKeyYCGCSRPWGQNRIL-UHFFFAOYSA-N
MW306.76 g/mol
LogP3.50
Rot. Bonds3

About 5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole

5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79277389) has the molecular formula C15H16ClFN4 and a molecular weight of 306.76 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79277389
Molecular FormulaC15H16ClFN4
Molecular Weight306.76 g/mol
Exact Mass306.10
IUPAC Name5-(2-chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCC1=C(C=CC=C1F)N2C(=NC3=C2N(N=C3C)C)CCCl
InChIInChI=1S/C15H16ClFN4/c1-9-11(17)5-4-6-12(9)21-13(7-8-16)18-14-10(2)19-20(3)15(14)21/h4-6H,7-8H2,1-3H3
InChIKeyYCGCSRPWGQNRIL-UHFFFAOYSA-N
XLogP3.50
TPSA35.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity372

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-Dimethylpyrazol-1-yl)-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 6401200
3-(4-Butyl-3,5-dimethyl-1-pyrazolyl)-5-methyl-[1,2,4]triazino[5,6-b]indole
CID 658282
SK&F 21681
CID 99130
3-(4-Butyl-3,5-dimethylpyrazol-1-yl)-5-ethyl-[1,2,4]triazino[5,6-b]indole
CID 646211
8-(3-Chloropropyl)-7-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine
CID 11429092
US9777003, Example 15
CID 118159640
US9777003, Example 14
CID 118159648
US9777003, Example 16
CID 118159711
8-Methyl-14-phenyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaene
CID 302039
4,6-Dimethyl-3-benzylpyrazolo[4,5-d]1,2,3-triazole
CID 476590
6-Methyl-4-phenyl-3-benzylpyrazolo[4,5-d]1,2,3-triazole
CID 476592
3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-ethyl-5H-[1,2,4]triazino[5,6-b]indole
CID 2840123

Frequently Asked Questions

What is the IUPAC name of 5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79277389) is 5-(2-chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole is CC1=C(C=CC=C1F)N2C(=NC3=C2N(N=C3C)C)CCCl.
What is the InChIKey of 5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is YCGCSRPWGQNRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4/c1-9-11(17)5-4-6-12(9)21-13(7-8-16)18-14-10(2)19-20(3)15(14)21/h4-6H,7-8H2,1-3H3.
What are the key properties of 5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 306.76 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-Chloroethyl)-6-(3-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79277389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).