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

C15H24ClN5 — CID 79281035

IUPAC5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2CC1CCN(C)CC1
InChIInChI=1S/C15H24ClN5/c1-4-12-14-15(20(3)18-12)21(13(9-16)17-14)10-11-5-7-19(2)8-6-11/h11H,4-10H2,1-3H3
InChIKeyCFNCGLJDRVCWAQ-UHFFFAOYSA-N
MW309.85 g/mol
LogP2.41
Rot. Bonds4

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

5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole (PubChem CID 79281035) has the molecular formula C15H24ClN5 and a molecular weight of 309.85 g/mol. Its IUPAC name is 5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole
PubChem CID79281035
Molecular FormulaC15H24ClN5
Molecular Weight309.85 g/mol
Exact Mass309.17
IUPAC Name5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2CC1CCN(C)CC1
InChIInChI=1S/C15H24ClN5/c1-4-12-14-15(20(3)18-12)21(13(9-16)17-14)10-11-5-7-19(2)8-6-11/h11H,4-10H2,1-3H3
InChIKeyCFNCGLJDRVCWAQ-UHFFFAOYSA-N
XLogP2.41
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.85
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole (CID 79281035) is 5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(CCl)n2CC1CCN(C)CC1.
What is the InChIKey of 5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole?
The InChIKey is CFNCGLJDRVCWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN5/c1-4-12-14-15(20(3)18-12)21(13(9-16)17-14)10-11-5-7-19(2)8-6-11/h11H,4-10H2,1-3H3.
What are the key properties of 5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole?
5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole has a molecular weight of 309.85 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-ethyl-1-methyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79281035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).