5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole

C14H13ClF2N4 — CID 79276824

IUPAC5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2-c1cccc(F)c1F
InChIInChI=1S/C14H13ClF2N4/c1-7(15)13-18-12-8(2)19-20(3)14(12)21(13)10-6-4-5-9(16)11(10)17/h4-7H,1-3H3
InChIKeyNYAOVUSSTVZALO-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.65
Rot. Bonds2

About 5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole

5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79276824) has the molecular formula C14H13ClF2N4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79276824
Molecular FormulaC14H13ClF2N4
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2-c1cccc(F)c1F
InChIInChI=1S/C14H13ClF2N4/c1-7(15)13-18-12-8(2)19-20(3)14(12)21(13)10-6-4-5-9(16)11(10)17/h4-7H,1-3H3
InChIKeyNYAOVUSSTVZALO-UHFFFAOYSA-N
XLogP3.65
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79276824) is 5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(C(C)Cl)n2-c1cccc(F)c1F.
What is the InChIKey of 5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is NYAOVUSSTVZALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N4/c1-7(15)13-18-12-8(2)19-20(3)14(12)21(13)10-6-4-5-9(16)11(10)17/h4-7H,1-3H3.
What are the key properties of 5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 310.74 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-6-(2,3-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79276824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).