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

C22H26ClN3O2 — CID 110532453

IUPAC5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCCOc1cc(C2NN=C3CCN(Cc4ccccc4)CC32)cc(Cl)c1OC
InChIInChI=1S/C22H26ClN3O2/c1-3-28-20-12-16(11-18(23)22(20)27-2)21-17-14-26(10-9-19(17)24-25-21)13-15-7-5-4-6-8-15/h4-8,11-12,17,21,25H,3,9-10,13-14H2,1-2H3
InChIKeyPMSOVSWUUAFAPJ-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.27
Rot. Bonds6

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

5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (PubChem CID 110532453) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
PubChem CID110532453
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
SMILESCCOc1cc(C2NN=C3CCN(Cc4ccccc4)CC32)cc(Cl)c1OC
InChIInChI=1S/C22H26ClN3O2/c1-3-28-20-12-16(11-18(23)22(20)27-2)21-17-14-26(10-9-19(17)24-25-21)13-15-7-5-4-6-8-15/h4-8,11-12,17,21,25H,3,9-10,13-14H2,1-2H3
InChIKeyPMSOVSWUUAFAPJ-UHFFFAOYSA-N
XLogP4.27
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110533658
3-(3-ethoxy-4-methoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110538410
3-(3-chloro-4-phenylmethoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110534365
5-benzyl-3-(4-chlorophenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537338
5-benzyl-3-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110531083
3-(4-ethoxy-3-methoxyphenyl)-5-propyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537733
2-chloro-4-(5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-6-methoxyphenol
CID 110538142
3-(3,5-dichloro-4-propan-2-yloxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110535383
3-(4-ethoxy-3,5-dimethoxyphenyl)-5-methyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110537640
5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110532576
4-(5-benzyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridin-3-yl)-2-nitrophenol
CID 110535684
3-(2,4-dimethoxyphenyl)-5-ethyl-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110539102

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine (CID 110532453) is 5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is CCOc1cc(C2NN=C3CCN(Cc4ccccc4)CC32)cc(Cl)c1OC.
What is the InChIKey of 5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
The InChIKey is PMSOVSWUUAFAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-3-28-20-12-16(11-18(23)22(20)27-2)21-17-14-26(10-9-19(17)24-25-21)13-15-7-5-4-6-8-15/h4-8,11-12,17,21,25H,3,9-10,13-14H2,1-2H3.
What are the key properties of 5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine?
5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine has a molecular weight of 399.92 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 110532453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).