5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole

C16H19ClN4 — CID 79282481

IUPAC5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2Cc1cccc(C)c1
InChIInChI=1S/C16H19ClN4/c1-4-13-15-16(20(3)19-13)21(14(9-17)18-15)10-12-7-5-6-11(2)8-12/h5-8H,4,9-10H2,1-3H3
InChIKeyRAYIOSWUWLSPMY-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.43
Rot. Bonds4

About 5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole

5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole (PubChem CID 79282481) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole
PubChem CID79282481
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2Cc1cccc(C)c1
InChIInChI=1S/C16H19ClN4/c1-4-13-15-16(20(3)19-13)21(14(9-17)18-15)10-12-7-5-6-11(2)8-12/h5-8H,4,9-10H2,1-3H3
InChIKeyRAYIOSWUWLSPMY-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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

6-[(3-chlorophenyl)methyl]-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-amine
CID 79299647
6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79281467
2-(chloromethyl)-4,6-difluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 115509254
5-(chloromethyl)-6-(2-cyclopropylethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79300573
1-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-N,N-dimethylpropan-2-amine
CID 79300638
5-(2-chloroethyl)-3-ethyl-1-methyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79282236
6-chloro-2-(chloromethyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 115471149
5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole
CID 79281545
5-(2-chloroethyl)-3-ethyl-1-methyl-6-(pyridazin-3-ylmethyl)imidazo[4,5-d]pyrazole
CID 106896974
5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79281035
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
4-[2-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethyl]morpholine
CID 79281623

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole (CID 79282481) is 5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(CCl)n2Cc1cccc(C)c1.
What is the InChIKey of 5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole?
The InChIKey is RAYIOSWUWLSPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-4-13-15-16(20(3)19-13)21(14(9-17)18-15)10-12-7-5-6-11(2)8-12/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole?
5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole has a molecular weight of 302.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79282481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).