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

C16H14F3N3O3 — CID 84581682

IUPACmethyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C16H14F3N3O3/c1-25-15(24)13-11-6-7-22(8-12(11)20-21-13)14(23)9-2-4-10(5-3-9)16(17,18)19/h2-5H,6-8H2,1H3,(H,20,21)
InChIKeySBLNRRXSLPHVSN-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.41
Rot. Bonds2

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

methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate (PubChem CID 84581682) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
PubChem CID84581682
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Namemethyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
SMILESCOC(=O)c1n[nH]c2c1CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C16H14F3N3O3/c1-25-15(24)13-11-6-7-22(8-12(11)20-21-13)14(23)9-2-4-10(5-3-9)16(17,18)19/h2-5H,6-8H2,1H3,(H,20,21)
InChIKeySBLNRRXSLPHVSN-UHFFFAOYSA-N
XLogP2.41
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(3-methylbenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84579818
methyl 6-(2-methoxybenzoyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84580825
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 71773207
methyl 6-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 84580268
ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylate
CID 169016643
4,4,4-trifluoro-1-[3-(4-methoxypiperidine-1-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]butan-1-one
CID 166620182
4-methoxy-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 41136027
5-(4-fluorobenzoyl)-N,N-dimethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 91914416
6-acetyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 110447010
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397
methyl 1-methyl-6-[2-(trifluoromethyl)benzoyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 84579904
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate (CID 84581682) is methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate is COC(=O)c1n[nH]c2c1CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
The InChIKey is SBLNRRXSLPHVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c1-25-15(24)13-11-6-7-22(8-12(11)20-21-13)14(23)9-2-4-10(5-3-9)16(17,18)19/h2-5H,6-8H2,1H3,(H,20,21).
What are the key properties of methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate?
methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate has a molecular weight of 353.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(trifluoromethyl)benzoyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 84581682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).