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

C16H18N4O3 — CID 121365398

IUPACmethyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2n[nH]c3c2CN(C(C)=O)CC3)c1
InChIInChI=1S/C16H18N4O3/c1-10(21)20-7-6-14-13(9-20)15(19-18-14)17-12-5-3-4-11(8-12)16(22)23-2/h3-5,8H,6-7,9H2,1-2H3,(H2,17,18,19)
InChIKeyFTTXUZIHQYKOBF-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.84
Rot. Bonds3

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

methyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate (PubChem CID 121365398) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate
PubChem CID121365398
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namemethyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2n[nH]c3c2CN(C(C)=O)CC3)c1
InChIInChI=1S/C16H18N4O3/c1-10(21)20-7-6-14-13(9-20)15(19-18-14)17-12-5-3-4-11(8-12)16(22)23-2/h3-5,8H,6-7,9H2,1-2H3,(H2,17,18,19)
InChIKeyFTTXUZIHQYKOBF-UHFFFAOYSA-N
XLogP1.84
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate?
The IUPAC name of methyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate (CID 121365398) is methyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate is COC(=O)c1cccc(Nc2n[nH]c3c2CN(C(C)=O)CC3)c1.
What is the InChIKey of methyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate?
The InChIKey is FTTXUZIHQYKOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10(21)20-7-6-14-13(9-20)15(19-18-14)17-12-5-3-4-11(8-12)16(22)23-2/h3-5,8H,6-7,9H2,1-2H3,(H2,17,18,19).
What are the key properties of methyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate?
methyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate has a molecular weight of 314.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-acetyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)amino]benzoate is sourced from PubChem (CID 121365398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).