5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole

C16H19ClN4 — CID 79276536

IUPAC5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole
SMILESCCCc1ccc(-n2c(CCl)nc3c(C)nn(C)c32)cc1
InChIInChI=1S/C16H19ClN4/c1-4-5-12-6-8-13(9-7-12)21-14(10-17)18-15-11(2)19-20(3)16(15)21/h6-9H,4-5,10H2,1-3H3
InChIKeyXKDQICRZMWGXLG-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.76
Rot. Bonds4

About 5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole

5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole (PubChem CID 79276536) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole
PubChem CID79276536
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole
SMILESCCCc1ccc(-n2c(CCl)nc3c(C)nn(C)c32)cc1
InChIInChI=1S/C16H19ClN4/c1-4-5-12-6-8-13(9-7-12)21-14(10-17)18-15-11(2)19-20(3)16(15)21/h6-9H,4-5,10H2,1-3H3
InChIKeyXKDQICRZMWGXLG-UHFFFAOYSA-N
XLogP3.76
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.76
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-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole (CID 79276536) is 5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole is CCCc1ccc(-n2c(CCl)nc3c(C)nn(C)c32)cc1.
What is the InChIKey of 5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole?
The InChIKey is XKDQICRZMWGXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-4-5-12-6-8-13(9-7-12)21-14(10-17)18-15-11(2)19-20(3)16(15)21/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole has a molecular weight of 302.81 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,3-dimethyl-6-(4-propylphenyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79276536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).