5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole

C15H24ClN5 — CID 79275430

IUPAC5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2CC1CCN(C)CC1
InChIInChI=1S/C15H24ClN5/c1-11-14-15(20(3)18-11)21(13(17-14)4-7-16)10-12-5-8-19(2)9-6-12/h12H,4-10H2,1-3H3
InChIKeyJVQULIWTPRAKHO-UHFFFAOYSA-N
MW309.85 g/mol
LogP2.20
Rot. Bonds4

About 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole

5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole (PubChem CID 79275430) has the molecular formula C15H24ClN5 and a molecular weight of 309.85 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole
PubChem CID79275430
Molecular FormulaC15H24ClN5
Molecular Weight309.85 g/mol
Exact Mass309.17
IUPAC Name5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2CC1CCN(C)CC1
InChIInChI=1S/C15H24ClN5/c1-11-14-15(20(3)18-11)21(13(17-14)4-7-16)10-12-5-8-19(2)9-6-12/h12H,4-10H2,1-3H3
InChIKeyJVQULIWTPRAKHO-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole (CID 79275430) is 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2CC1CCN(C)CC1.
What is the InChIKey of 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole?
The InChIKey is JVQULIWTPRAKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN5/c1-11-14-15(20(3)18-11)21(13(17-14)4-7-16)10-12-5-8-19(2)9-6-12/h12H,4-10H2,1-3H3.
What are the key properties of 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole has a molecular weight of 309.85 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-1,3-dimethyl-6-[(1-methylpiperidin-4-yl)methyl]imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79275430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).