methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate

C16H17N3O3 — CID 84579818

IUPACmethyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CCN(C(=O)c1cccc(C)c1)C2
InChIInChI=1S/C16H17N3O3/c1-10-4-3-5-11(8-10)15(20)19-7-6-12-13(9-19)17-18-14(12)16(21)22-2/h3-5,8H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyINJCNYJRTZYLBF-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.70
Rot. Bonds2

About methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate

methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 84579818) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
PubChem CID84579818
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namemethyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CCN(C(=O)c1cccc(C)c1)C2
InChIInChI=1S/C16H17N3O3/c1-10-4-3-5-11(8-10)15(20)19-7-6-12-13(9-19)17-18-14(12)16(21)22-2/h3-5,8H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyINJCNYJRTZYLBF-UHFFFAOYSA-N
XLogP1.70
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(2-methoxybenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84580825
methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84581682
methyl 3-[4-(3-methylbenzoyl)piperazin-1-yl]benzoate
CID 113078450
(3-methylphenyl)-(7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089543
methyl 6-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84580268
5-(3-chlorobenzoyl)-N-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914428
5-(3-methoxybenzoyl)-N-(2-piperidin-1-ylethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42874633
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 71773207
5-(3-chlorobenzoyl)-N,N-dimethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914413
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 146038986

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 84579818) is methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate is COC(=O)c1n[nH]c2c1CCN(C(=O)c1cccc(C)c1)C2.
What is the InChIKey of methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The InChIKey is INJCNYJRTZYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-10-4-3-5-11(8-10)15(20)19-7-6-12-13(9-19)17-18-14(12)16(21)22-2/h3-5,8H,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 84579818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).