3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine

C18H19Cl2N7O4 — CID 168735046

IUPAC3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine
SMILESCc1c([N+](=O)[O-])c(OCCCn2nc(Cl)c3cnc(Cl)nc32)nn1CC12COC(C1)C2
InChIInChI=1S/C18H19Cl2N7O4/c1-10-13(27(28)29)16(24-26(10)8-18-5-11(6-18)31-9-18)30-4-2-3-25-15-12(14(19)23-25)7-21-17(20)22-15/h7,11H,2-6,8-9H2,1H3
InChIKeyVOBGYSDUPQAAAF-UHFFFAOYSA-N
MW468.30 g/mol
LogP3.19
Rot. Bonds8

About 3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine

3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 168735046) has the molecular formula C18H19Cl2N7O4 and a molecular weight of 468.30 g/mol. Its IUPAC name is 3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine
PubChem CID168735046
Molecular FormulaC18H19Cl2N7O4
Molecular Weight468.30 g/mol
Exact Mass467.09
IUPAC Name3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine
SMILESCc1c([N+](=O)[O-])c(OCCCn2nc(Cl)c3cnc(Cl)nc32)nn1CC12COC(C1)C2
InChIInChI=1S/C18H19Cl2N7O4/c1-10-13(27(28)29)16(24-26(10)8-18-5-11(6-18)31-9-18)30-4-2-3-25-15-12(14(19)23-25)7-21-17(20)22-15/h7,11H,2-6,8-9H2,1H3
InChIKeyVOBGYSDUPQAAAF-UHFFFAOYSA-N
XLogP3.19
TPSA123.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine (CID 168735046) is 3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine is Cc1c([N+](=O)[O-])c(OCCCn2nc(Cl)c3cnc(Cl)nc32)nn1CC12COC(C1)C2.
What is the InChIKey of 3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is VOBGYSDUPQAAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N7O4/c1-10-13(27(28)29)16(24-26(10)8-18-5-11(6-18)31-9-18)30-4-2-3-25-15-12(14(19)23-25)7-21-17(20)22-15/h7,11H,2-6,8-9H2,1H3.
What are the key properties of 3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine?
3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 468.30 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-1-[3-[5-methyl-4-nitro-1-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)pyrazol-3-yl]oxypropyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 168735046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).