benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate

C17H21N3O2 — CID 129096109

IUPACbenzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate
SMILESCC(C)(C(=O)OCc1ccccc1)c1n[nH]c2c1CNCC2
InChIInChI=1S/C17H21N3O2/c1-17(2,15-13-10-18-9-8-14(13)19-20-15)16(21)22-11-12-6-4-3-5-7-12/h3-7,18H,8-11H2,1-2H3,(H,19,20)
InChIKeyYLDLKJREDMPAIJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.08
Rot. Bonds4

About benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate

benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate (PubChem CID 129096109) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate
PubChem CID129096109
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namebenzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate
SMILESCC(C)(C(=O)OCc1ccccc1)c1n[nH]c2c1CNCC2
InChIInChI=1S/C17H21N3O2/c1-17(2,15-13-10-18-9-8-14(13)19-20-15)16(21)22-11-12-6-4-3-5-7-12/h3-7,18H,8-11H2,1-2H3,(H,19,20)
InChIKeyYLDLKJREDMPAIJ-UHFFFAOYSA-N
XLogP2.08
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 15660566
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benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
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benzyl 2-amino-2-methylpentanoate
CID 61276990
4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
CID 67548633
4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;hydrochloride
CID 56832020

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate?
The IUPAC name of benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate (CID 129096109) is benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate.
What is the SMILES notation for benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate?
The canonical SMILES for benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate is CC(C)(C(=O)OCc1ccccc1)c1n[nH]c2c1CNCC2.
What is the InChIKey of benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate?
The InChIKey is YLDLKJREDMPAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,15-13-10-18-9-8-14(13)19-20-15)16(21)22-11-12-6-4-3-5-7-12/h3-7,18H,8-11H2,1-2H3,(H,19,20).
What are the key properties of benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate?
benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate has a molecular weight of 299.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propanoate is sourced from PubChem (CID 129096109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).