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

C14H22ClN5 — CID 79297739

IUPAC5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCN(C)CC1
InChIInChI=1S/C14H22ClN5/c1-10-13-14(19(3)17-10)20(12(16-13)4-7-15)11-5-8-18(2)9-6-11/h11H,4-9H2,1-3H3
InChIKeyNLQZOKUFNHSLKV-UHFFFAOYSA-N
MW295.82 g/mol
LogP2.13
Rot. Bonds3

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

5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole (PubChem CID 79297739) has the molecular formula C14H22ClN5 and a molecular weight of 295.82 g/mol. Its IUPAC name is 5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole
PubChem CID79297739
Molecular FormulaC14H22ClN5
Molecular Weight295.82 g/mol
Exact Mass295.16
IUPAC Name5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCN(C)CC1
InChIInChI=1S/C14H22ClN5/c1-10-13-14(19(3)17-10)20(12(16-13)4-7-15)11-5-8-18(2)9-6-11/h11H,4-9H2,1-3H3
InChIKeyNLQZOKUFNHSLKV-UHFFFAOYSA-N
XLogP2.13
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 52.13
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)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole (CID 79297739) is 5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCCl)n2C1CCN(C)CC1.
What is the InChIKey of 5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole?
The InChIKey is NLQZOKUFNHSLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5/c1-10-13-14(19(3)17-10)20(12(16-13)4-7-15)11-5-8-18(2)9-6-11/h11H,4-9H2,1-3H3.
What are the key properties of 5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole?
5-(2-chloroethyl)-1,3-dimethyl-6-(1-methylpiperidin-4-yl)imidazo[4,5-d]pyrazole has a molecular weight of 295.82 g/mol, XLogP of 2.13, 3 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)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79297739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).