ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate

C14H21ClN4O2 — CID 79276861

IUPACethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate
SMILESCCOC(=O)CCCn1c(C(C)Cl)nc2c(C)nn(C)c21
InChIInChI=1S/C14H21ClN4O2/c1-5-21-11(20)7-6-8-19-13(9(2)15)16-12-10(3)17-18(4)14(12)19/h9H,5-8H2,1-4H3
InChIKeyVPCFZLMVRHZYSD-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate

ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate (PubChem CID 79276861) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate
PubChem CID79276861
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Nameethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate
SMILESCCOC(=O)CCCn1c(C(C)Cl)nc2c(C)nn(C)c21
InChIInChI=1S/C14H21ClN4O2/c1-5-21-11(20)7-6-8-19-13(9(2)15)16-12-10(3)17-18(4)14(12)19/h9H,5-8H2,1-4H3
InChIKeyVPCFZLMVRHZYSD-UHFFFAOYSA-N
XLogP2.72
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.72
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 ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate?
The IUPAC name of ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate (CID 79276861) is ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate?
The canonical SMILES for ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate is CCOC(=O)CCCn1c(C(C)Cl)nc2c(C)nn(C)c21.
What is the InChIKey of ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate?
The InChIKey is VPCFZLMVRHZYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-5-21-11(20)7-6-8-19-13(9(2)15)16-12-10(3)17-18(4)14(12)19/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate?
ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate has a molecular weight of 312.80 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]butanoate is sourced from PubChem (CID 79276861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).