6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole

C16H19ClN4 — CID 79281467

IUPAC6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2Cc1ccccc1
InChIInChI=1S/C16H19ClN4/c1-4-13-14-16(20(3)19-13)21(15(18-14)11(2)17)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyXYPSGMIVDFWBFO-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.68
Rot. Bonds4

About 6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole

6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole (PubChem CID 79281467) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
PubChem CID79281467
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2Cc1ccccc1
InChIInChI=1S/C16H19ClN4/c1-4-13-14-16(20(3)19-13)21(15(18-14)11(2)17)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyXYPSGMIVDFWBFO-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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 6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole (CID 79281467) is 6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(C(C)Cl)n2Cc1ccccc1.
What is the InChIKey of 6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The InChIKey is XYPSGMIVDFWBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-4-13-14-16(20(3)19-13)21(15(18-14)11(2)17)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole has a molecular weight of 302.81 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79281467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).