5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole

C14H21ClN4O2 — CID 79282972

IUPAC5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(CC3COCCO3)c21
InChIInChI=1S/C14H21ClN4O2/c1-4-19-14-12(10(3)17-19)16-13(9(2)15)18(14)7-11-8-20-5-6-21-11/h9,11H,4-8H2,1-3H3
InChIKeyDRSQPRVLGPPSNF-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.28
Rot. Bonds4

About 5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole

5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (PubChem CID 79282972) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
PubChem CID79282972
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(C(C)Cl)n(CC3COCCO3)c21
InChIInChI=1S/C14H21ClN4O2/c1-4-19-14-12(10(3)17-19)16-13(9(2)15)18(14)7-11-8-20-5-6-21-11/h9,11H,4-8H2,1-3H3
InChIKeyDRSQPRVLGPPSNF-UHFFFAOYSA-N
XLogP2.28
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole (CID 79282972) is 5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(C(C)Cl)n(CC3COCCO3)c21.
What is the InChIKey of 5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is DRSQPRVLGPPSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-4-19-14-12(10(3)17-19)16-13(9(2)15)18(14)7-11-8-20-5-6-21-11/h9,11H,4-8H2,1-3H3.
What are the key properties of 5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 312.80 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-6-(1,4-dioxan-2-ylmethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79282972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).