methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate

C17H21N3O2 — CID 82586815

IUPACmethyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2nc(C(C)C)c3c2CCNC3)c1
InChIInChI=1S/C17H21N3O2/c1-11(2)16-14-10-18-8-7-15(14)20(19-16)13-6-4-5-12(9-13)17(21)22-3/h4-6,9,11,18H,7-8,10H2,1-3H3
InChIKeyJTMMZXWGVTZESK-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.43
Rot. Bonds3

About methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate

methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate (PubChem CID 82586815) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate
PubChem CID82586815
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namemethyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2nc(C(C)C)c3c2CCNC3)c1
InChIInChI=1S/C17H21N3O2/c1-11(2)16-14-10-18-8-7-15(14)20(19-16)13-6-4-5-12(9-13)17(21)22-3/h4-6,9,11,18H,7-8,10H2,1-3H3
InChIKeyJTMMZXWGVTZESK-UHFFFAOYSA-N
XLogP2.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate?
The IUPAC name of methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate (CID 82586815) is methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate.
What is the SMILES notation for methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate?
The canonical SMILES for methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate is COC(=O)c1cccc(-n2nc(C(C)C)c3c2CCNC3)c1.
What is the InChIKey of methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate?
The InChIKey is JTMMZXWGVTZESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(2)16-14-10-18-8-7-15(14)20(19-16)13-6-4-5-12(9-13)17(21)22-3/h4-6,9,11,18H,7-8,10H2,1-3H3.
What are the key properties of methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate?
methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate has a molecular weight of 299.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate is sourced from PubChem (CID 82586815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).