methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate

C20H25N3O2 — CID 110459041

IUPACmethyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2nc(C3CCCCC3)c3c2CCNC3)c1
InChIInChI=1S/C20H25N3O2/c1-25-20(24)15-8-5-9-16(12-15)23-18-10-11-21-13-17(18)19(22-23)14-6-3-2-4-7-14/h5,8-9,12,14,21H,2-4,6-7,10-11,13H2,1H3
InChIKeyTXWITADBTKPQDR-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.35
Rot. Bonds3

About methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate

methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate (PubChem CID 110459041) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate
PubChem CID110459041
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Namemethyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2nc(C3CCCCC3)c3c2CCNC3)c1
InChIInChI=1S/C20H25N3O2/c1-25-20(24)15-8-5-9-16(12-15)23-18-10-11-21-13-17(18)19(22-23)14-6-3-2-4-7-14/h5,8-9,12,14,21H,2-4,6-7,10-11,13H2,1H3
InChIKeyTXWITADBTKPQDR-UHFFFAOYSA-N
XLogP3.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate with MolForge

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Related Compounds

methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate
CID 82586815
1-(2-chlorophenyl)-3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82587587
methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
CID 94940019
methyl 3-cyclohexylbenzoate
CID 67160762
methyl 3-(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)benzoate
CID 82585693
1-(3-methoxyphenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 84647418
3-(3-cyano-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoic acid
CID 82588694
methyl 3-cyclopentyl-1-methylindazole-5-carboxylate
CID 171772847
methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
CID 45074282
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate
CID 155933291

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate?
The IUPAC name of methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate (CID 110459041) is methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate.
What is the SMILES notation for methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate?
The canonical SMILES for methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate is COC(=O)c1cccc(-n2nc(C3CCCCC3)c3c2CCNC3)c1.
What is the InChIKey of methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate?
The InChIKey is TXWITADBTKPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-25-20(24)15-8-5-9-16(12-15)23-18-10-11-21-13-17(18)19(22-23)14-6-3-2-4-7-14/h5,8-9,12,14,21H,2-4,6-7,10-11,13H2,1H3.
What are the key properties of methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate?
methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate has a molecular weight of 339.44 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate is sourced from PubChem (CID 110459041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).