5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole

C12H14ClF3N4 — CID 106216949

IUPAC5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2C1(C(F)(F)F)CC1
InChIInChI=1S/C12H14ClF3N4/c1-7-9-10(19(2)18-7)20(8(17-9)3-6-13)11(4-5-11)12(14,15)16/h3-6H2,1-2H3
InChIKeyOWIIJEMMMLNFMF-UHFFFAOYSA-N
MW306.72 g/mol
LogP2.91
Rot. Bonds3

About 5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole

5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole (PubChem CID 106216949) has the molecular formula C12H14ClF3N4 and a molecular weight of 306.72 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole
PubChem CID106216949
Molecular FormulaC12H14ClF3N4
Molecular Weight306.72 g/mol
Exact Mass306.09
IUPAC Name5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2C1(C(F)(F)F)CC1
InChIInChI=1S/C12H14ClF3N4/c1-7-9-10(19(2)18-7)20(8(17-9)3-6-13)11(4-5-11)12(14,15)16/h3-6H2,1-2H3
InChIKeyOWIIJEMMMLNFMF-UHFFFAOYSA-N
XLogP2.91
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 52.91
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

4-chloro-2-(2-chloroethyl)-1-[1-(trifluoromethyl)cyclopropyl]benzimidazole
CID 106216958
5-(2-chloroethyl)-6-cyclopropyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297236
2-(2-chloroethyl)-5-methyl-3-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-b]pyridine
CID 106216975
5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79871224
5-(2-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
CID 82729084
5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4,4,4-trifluorobutyl)imidazo[4,5-d]pyrazole
CID 115521013
5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole
CID 79297739
5-(2-chloroethyl)-6-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-dimethylimidazo[4,5-d]pyrazole
CID 106303027
5-(2-chloroethyl)-6-(3-fluoro-4-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79273444
5-(2-chloroethyl)-6-(3,4-dichlorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79273150
5-(2-chloroethyl)-1,3-dimethyl-6-(oxan-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 79297749
3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide
CID 79297793

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole (CID 106216949) is 5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2C1(C(F)(F)F)CC1.
What is the InChIKey of 5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole?
The InChIKey is OWIIJEMMMLNFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N4/c1-7-9-10(19(2)18-7)20(8(17-9)3-6-13)11(4-5-11)12(14,15)16/h3-6H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole has a molecular weight of 306.72 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1,3-dimethyl-6-[1-(trifluoromethyl)cyclopropyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 106216949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).