methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate

C20H27N3O2 — CID 110458868

IUPACmethyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C(C)(C)C)c3c2CCN(C)C3)cc1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)18-16-13-22(4)11-10-17(16)23(21-18)12-14-6-8-15(9-7-14)19(24)25-5/h6-9H,10-13H2,1-5H3
InChIKeyNLFKTKMOWZUJOE-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.00
Rot. Bonds3

About methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate

methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate (PubChem CID 110458868) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate
PubChem CID110458868
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Namemethyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C(C)(C)C)c3c2CCN(C)C3)cc1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)18-16-13-22(4)11-10-17(16)23(21-18)12-14-6-8-15(9-7-14)19(24)25-5/h6-9H,10-13H2,1-5H3
InChIKeyNLFKTKMOWZUJOE-UHFFFAOYSA-N
XLogP3.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]benzoate
CID 110458966
2-[5-methyl-3-(2-phenylpropan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 82586119
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]benzoate
CID 62937153
1-benzyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82586237
3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 57221359
methyl 4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]benzoate
CID 23157206
1-[(3-chlorophenyl)methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 82585852
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
1-[[4-(dimethylamino)phenyl]methyl]-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonitrile
CID 82586257
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide
CID 18558732

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate (CID 110458868) is methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2nc(C(C)(C)C)c3c2CCN(C)C3)cc1.
What is the InChIKey of methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate?
The InChIKey is NLFKTKMOWZUJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,3)18-16-13-22(4)11-10-17(16)23(21-18)12-14-6-8-15(9-7-14)19(24)25-5/h6-9H,10-13H2,1-5H3.
What are the key properties of methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate?
methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate has a molecular weight of 341.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-tert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate is sourced from PubChem (CID 110458868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).