5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine

C22H27N3O3 — CID 110533658

IUPAC5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCOc1cc(C2NN=C3CCN(Cc4ccccc4)CC32)cc(OC)c1OC
InChIInChI=1S/C22H27N3O3/c1-26-19-11-16(12-20(27-2)22(19)28-3)21-17-14-25(10-9-18(17)23-24-21)13-15-7-5-4-6-8-15/h4-8,11-12,17,21,24H,9-10,13-14H2,1-3H3
InChIKeyITPXVRXMKYNUSU-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.23
Rot. Bonds6

About 5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine

5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (PubChem CID 110533658) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
PubChem CID110533658
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCOc1cc(C2NN=C3CCN(Cc4ccccc4)CC32)cc(OC)c1OC
InChIInChI=1S/C22H27N3O3/c1-26-19-11-16(12-20(27-2)22(19)28-3)21-17-14-25(10-9-18(17)23-24-21)13-15-7-5-4-6-8-15/h4-8,11-12,17,21,24H,9-10,13-14H2,1-3H3
InChIKeyITPXVRXMKYNUSU-UHFFFAOYSA-N
XLogP3.23
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine with MolForge

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Related Compounds

5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110532453
5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110531083
5-benzyl-3-(4-chlorophenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537338
3-(3-ethoxy-4-methoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110538410
2-chloro-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-6-methoxyphenol
CID 110538142
4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol
CID 110535684
3-(4-ethoxy-3,5-dimethoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537640
3-(3-chloro-4-phenylmethoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110534365
3-(4-ethoxy-3-methoxyphenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537733
3-(2,4-dimethoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110539102
3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110535383
3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 45028888

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (CID 110533658) is 5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is COc1cc(C2NN=C3CCN(Cc4ccccc4)CC32)cc(OC)c1OC.
What is the InChIKey of 5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The InChIKey is ITPXVRXMKYNUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-26-19-11-16(12-20(27-2)22(19)28-3)21-17-14-25(10-9-18(17)23-24-21)13-15-7-5-4-6-8-15/h4-8,11-12,17,21,24H,9-10,13-14H2,1-3H3.
What are the key properties of 5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine has a molecular weight of 381.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110533658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).