3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine

C17H23Cl2N3O — CID 110535383

IUPAC3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCCN1CCC2=NNC(c3cc(Cl)c(OC(C)C)c(Cl)c3)C2C1
InChIInChI=1S/C17H23Cl2N3O/c1-4-22-6-5-15-12(9-22)16(21-20-15)11-7-13(18)17(14(19)8-11)23-10(2)3/h7-8,10,12,16,21H,4-6,9H2,1-3H3
InChIKeyILWQPYRJSKEYTB-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.12
Rot. Bonds4

About 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine

3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (PubChem CID 110535383) has the molecular formula C17H23Cl2N3O and a molecular weight of 356.30 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
PubChem CID110535383
Molecular FormulaC17H23Cl2N3O
Molecular Weight356.30 g/mol
Exact Mass355.12
IUPAC Name3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCCN1CCC2=NNC(c3cc(Cl)c(OC(C)C)c(Cl)c3)C2C1
InChIInChI=1S/C17H23Cl2N3O/c1-4-22-6-5-15-12(9-22)16(21-20-15)11-7-13(18)17(14(19)8-11)23-10(2)3/h7-8,10,12,16,21H,4-6,9H2,1-3H3
InChIKeyILWQPYRJSKEYTB-UHFFFAOYSA-N
XLogP4.12
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (CID 110535383) is 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is CCN1CCC2=NNC(c3cc(Cl)c(OC(C)C)c(Cl)c3)C2C1.
What is the InChIKey of 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The InChIKey is ILWQPYRJSKEYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O/c1-4-22-6-5-15-12(9-22)16(21-20-15)11-7-13(18)17(14(19)8-11)23-10(2)3/h7-8,10,12,16,21H,4-6,9H2,1-3H3.
What are the key properties of 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine has a molecular weight of 356.30 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110535383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).