1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone

C21H25FN4O2 — CID 123990638

IUPAC1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCC(=O)N1CCc2c(C(=O)N3CCC(c4cccc(F)c4C)CC3)n[nH]c2C1
InChIInChI=1S/C21H25FN4O2/c1-13-16(4-3-5-18(13)22)15-6-9-25(10-7-15)21(28)20-17-8-11-26(14(2)27)12-19(17)23-24-20/h3-5,15H,6-12H2,1-2H3,(H,23,24)
InChIKeyIVYXGCJVSLNZQJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.78
Rot. Bonds2

About 1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone

1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone (PubChem CID 123990638) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
PubChem CID123990638
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCC(=O)N1CCc2c(C(=O)N3CCC(c4cccc(F)c4C)CC3)n[nH]c2C1
InChIInChI=1S/C21H25FN4O2/c1-13-16(4-3-5-18(13)22)15-6-9-25(10-7-15)21(28)20-17-8-11-26(14(2)27)12-19(17)23-24-20/h3-5,15H,6-12H2,1-2H3,(H,23,24)
InChIKeyIVYXGCJVSLNZQJ-UHFFFAOYSA-N
XLogP2.78
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-[3,4-difluoro-2-(1,2,2-trifluoroethenylsulfanyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 177334114
1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone;[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-prop-1-en-2-yl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
CID 167574235
[4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-[6-(oxetan-3-yl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 118489405
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone
CID 86268340
[4-(2-ethyl-3-fluorophenyl)piperidin-1-yl]-[6-(2-methoxyethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]methanone
CID 170244019
[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
CID 118483340
1-[3-[4-(2-ethyl-3,4-difluorophenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
CID 170244845
(6-cyclobutyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;[6-(cyclopropylmethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone;1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone;[4-[3-fluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
CID 158848488
[5-(cyclopropylmethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-[4-(2-ethyl-3-fluorophenyl)piperidin-1-yl]methanone
CID 170244009
1-[3-[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-3-methylbutan-1-one
CID 118483401
(6-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 171613793
6-acetyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 110447010

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The IUPAC name of 1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone (CID 123990638) is 1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone is CC(=O)N1CCc2c(C(=O)N3CCC(c4cccc(F)c4C)CC3)n[nH]c2C1.
What is the InChIKey of 1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The InChIKey is IVYXGCJVSLNZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-13-16(4-3-5-18(13)22)15-6-9-25(10-7-15)21(28)20-17-8-11-26(14(2)27)12-19(17)23-24-20/h3-5,15H,6-12H2,1-2H3,(H,23,24).
What are the key properties of 1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone has a molecular weight of 384.46 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-fluoro-2-methylphenyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 123990638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).