5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one

C14H20ClN5O — CID 79276863

IUPAC5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2C1CCC(=O)N(C)C1
InChIInChI=1S/C14H20ClN5O/c1-8(15)13-16-12-9(2)17-19(4)14(12)20(13)10-5-6-11(21)18(3)7-10/h8,10H,5-7H2,1-4H3
InChIKeyPQBBHUPTRGEWHF-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.17
Rot. Bonds2

About 5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one

5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one (PubChem CID 79276863) has the molecular formula C14H20ClN5O and a molecular weight of 309.80 g/mol. Its IUPAC name is 5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one
PubChem CID79276863
Molecular FormulaC14H20ClN5O
Molecular Weight309.80 g/mol
Exact Mass309.14
IUPAC Name5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2C1CCC(=O)N(C)C1
InChIInChI=1S/C14H20ClN5O/c1-8(15)13-16-12-9(2)17-19(4)14(12)20(13)10-5-6-11(21)18(3)7-10/h8,10H,5-7H2,1-4H3
InChIKeyPQBBHUPTRGEWHF-UHFFFAOYSA-N
XLogP2.17
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.17
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-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one?
The IUPAC name of 5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one (CID 79276863) is 5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one is Cc1nn(C)c2c1nc(C(C)Cl)n2C1CCC(=O)N(C)C1.
What is the InChIKey of 5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one?
The InChIKey is PQBBHUPTRGEWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O/c1-8(15)13-16-12-9(2)17-19(4)14(12)20(13)10-5-6-11(21)18(3)7-10/h8,10H,5-7H2,1-4H3.
What are the key properties of 5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one?
5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one has a molecular weight of 309.80 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-1-methylpiperidin-2-one is sourced from PubChem (CID 79276863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).