3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide

C14H22ClN5O — CID 106097636

IUPAC3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide
SMILESCCn1nc(C)c2nc(CCCl)n(C(C)(C)CC(N)=O)c21
InChIInChI=1S/C14H22ClN5O/c1-5-19-13-12(9(2)18-19)17-11(6-7-15)20(13)14(3,4)8-10(16)21/h5-8H2,1-4H3,(H2,16,21)
InChIKeyUGDREIVDRRNIMD-UHFFFAOYSA-N
MW311.82 g/mol
LogP1.95
Rot. Bonds6

About 3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide

3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide (PubChem CID 106097636) has the molecular formula C14H22ClN5O and a molecular weight of 311.82 g/mol. Its IUPAC name is 3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide
PubChem CID106097636
Molecular FormulaC14H22ClN5O
Molecular Weight311.82 g/mol
Exact Mass311.15
IUPAC Name3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide
SMILESCCn1nc(C)c2nc(CCCl)n(C(C)(C)CC(N)=O)c21
InChIInChI=1S/C14H22ClN5O/c1-5-19-13-12(9(2)18-19)17-11(6-7-15)20(13)14(3,4)8-10(16)21/h5-8H2,1-4H3,(H2,16,21)
InChIKeyUGDREIVDRRNIMD-UHFFFAOYSA-N
XLogP1.95
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 51.95
H-Bond Donors ≤ 51
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 3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide?
The IUPAC name of 3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide (CID 106097636) is 3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide.
What is the SMILES notation for 3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide?
The canonical SMILES for 3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide is CCn1nc(C)c2nc(CCCl)n(C(C)(C)CC(N)=O)c21.
What is the InChIKey of 3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide?
The InChIKey is UGDREIVDRRNIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O/c1-5-19-13-12(9(2)18-19)17-11(6-7-15)20(13)14(3,4)8-10(16)21/h5-8H2,1-4H3,(H2,16,21).
What are the key properties of 3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide?
3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide has a molecular weight of 311.82 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylbutanamide is sourced from PubChem (CID 106097636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).