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

C16H21Cl2N3O — CID 110536371

IUPAC3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCC(C)Oc1c(Cl)cc(C2NN=C3CCN(C)CC32)cc1Cl
InChIInChI=1S/C16H21Cl2N3O/c1-9(2)22-16-12(17)6-10(7-13(16)18)15-11-8-21(3)5-4-14(11)19-20-15/h6-7,9,11,15,20H,4-5,8H2,1-3H3
InChIKeyNINLBAWMTXTFJD-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.73
Rot. Bonds3

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

3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (PubChem CID 110536371) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
PubChem CID110536371
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC Name3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCC(C)Oc1c(Cl)cc(C2NN=C3CCN(C)CC32)cc1Cl
InChIInChI=1S/C16H21Cl2N3O/c1-9(2)22-16-12(17)6-10(7-13(16)18)15-11-8-21(3)5-4-14(11)19-20-15/h6-7,9,11,15,20H,4-5,8H2,1-3H3
InChIKeyNINLBAWMTXTFJD-UHFFFAOYSA-N
XLogP3.73
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.73
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-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (CID 110536371) is 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-methyl-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-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is CC(C)Oc1c(Cl)cc(C2NN=C3CCN(C)CC32)cc1Cl.
What is the InChIKey of 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The InChIKey is NINLBAWMTXTFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O/c1-9(2)22-16-12(17)6-10(7-13(16)18)15-11-8-21(3)5-4-14(11)19-20-15/h6-7,9,11,15,20H,4-5,8H2,1-3H3.
What are the key properties of 3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine has a molecular weight of 342.27 g/mol, XLogP of 3.73, 3 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-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110536371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).