methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

C16H16N6O3 — CID 166236287

IUPACmethyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CN(C(=O)Cn1nnc3ccccc31)CC2
InChIInChI=1S/C16H16N6O3/c1-25-16(24)15-10-8-21(7-6-11(10)17-19-15)14(23)9-22-13-5-3-2-4-12(13)18-20-22/h2-5H,6-9H2,1H3,(H,17,19)
InChIKeyJDFYMCVZJXFPCQ-UHFFFAOYSA-N
MW340.34 g/mol
LogP0.53
Rot. Bonds3

About methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 166236287) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID166236287
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Namemethyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CN(C(=O)Cn1nnc3ccccc31)CC2
InChIInChI=1S/C16H16N6O3/c1-25-16(24)15-10-8-21(7-6-11(10)17-19-15)14(23)9-22-13-5-3-2-4-12(13)18-20-22/h2-5H,6-9H2,1H3,(H,17,19)
InChIKeyJDFYMCVZJXFPCQ-UHFFFAOYSA-N
XLogP0.53
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

3-[2-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 31134915
methyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 645249
5-(2-methoxyacetyl)-N-(pyridin-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42876698
N-benzyl-5-[2-(3,4-dimethoxyphenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46075959
2-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55447071
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
5-[2-(2-methoxyphenyl)acetyl]-N-(3-methoxypropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46076050
2-(benzotriazol-1-yl)-1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethanone
CID 166256822
2-(benzotriazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 35523277
2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
(3R)-1-[2-(benzotriazol-1-yl)acetyl]-N,3-dimethylpiperidine-3-carboxamide
CID 92632488
N-cyclopropyl-5-[2-(2-fluorophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42874574

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (CID 166236287) is methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is COC(=O)c1n[nH]c2c1CN(C(=O)Cn1nnc3ccccc31)CC2.
What is the InChIKey of methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is JDFYMCVZJXFPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-25-16(24)15-10-8-21(7-6-11(10)17-19-15)14(23)9-22-13-5-3-2-4-12(13)18-20-22/h2-5H,6-9H2,1H3,(H,17,19).
What are the key properties of methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(benzotriazol-1-yl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 166236287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).