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

C20H20N4O2 — CID 110458994

IUPACmethyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3cccnc3)c3c2CCNC3)cc1
InChIInChI=1S/C20H20N4O2/c1-26-20(25)15-6-4-14(5-7-15)13-24-18-8-10-22-12-17(18)19(23-24)16-3-2-9-21-11-16/h2-7,9,11,22H,8,10,12-13H2,1H3
InChIKeyVFNKDBADGMCCCT-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.43
Rot. Bonds4

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

methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate (PubChem CID 110458994) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate
PubChem CID110458994
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namemethyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3cccnc3)c3c2CCNC3)cc1
InChIInChI=1S/C20H20N4O2/c1-26-20(25)15-6-4-14(5-7-15)13-24-18-8-10-22-12-17(18)19(23-24)16-3-2-9-21-11-16/h2-7,9,11,22H,8,10,12-13H2,1H3
InChIKeyVFNKDBADGMCCCT-UHFFFAOYSA-N
XLogP2.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate (CID 110458994) is methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2nc(-c3cccnc3)c3c2CCNC3)cc1.
What is the InChIKey of methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate?
The InChIKey is VFNKDBADGMCCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-26-20(25)15-6-4-14(5-7-15)13-24-18-8-10-22-12-17(18)19(23-24)16-3-2-9-21-11-16/h2-7,9,11,22H,8,10,12-13H2,1H3.
What are the key properties of methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate?
methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate has a molecular weight of 348.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)methyl]benzoate is sourced from PubChem (CID 110458994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).