1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

C23H27N7OS — CID 137058862

IUPAC1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCSCc1cc(Cn2ccnn2)cc(Nc2nn(C3CCCCC3)c3cc[nH]c(=O)c23)c1
InChIInChI=1S/C23H27N7OS/c1-32-15-17-11-16(14-29-10-9-25-28-29)12-18(13-17)26-22-21-20(7-8-24-23(21)31)30(27-22)19-5-3-2-4-6-19/h7-13,19H,2-6,14-15H2,1H3,(H,24,31)(H,26,27)
InChIKeyCAZIOSSSDHIJFK-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.48
Rot. Bonds7

About 1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one

1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137058862) has the molecular formula C23H27N7OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID137058862
Molecular FormulaC23H27N7OS
Molecular Weight449.58 g/mol
Exact Mass449.20
IUPAC Name1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESCSCc1cc(Cn2ccnn2)cc(Nc2nn(C3CCCCC3)c3cc[nH]c(=O)c23)c1
InChIInChI=1S/C23H27N7OS/c1-32-15-17-11-16(14-29-10-9-25-28-29)12-18(13-17)26-22-21-20(7-8-24-23(21)31)30(27-22)19-5-3-2-4-6-19/h7-13,19H,2-6,14-15H2,1H3,(H,24,31)(H,26,27)
InChIKeyCAZIOSSSDHIJFK-UHFFFAOYSA-N
XLogP4.48
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1S,2S)-2-isocyanocyclohexyl]-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 140742533
1-cyclohexyl-3-[3-[(2-iminoethyldiazenyl)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137030186
2-[3-[4-[2-methyl-1-(triazol-1-yl)propyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136639259
1-cyclohexyl-3-(4-propan-2-ylsulfinylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281922
3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137282199
1-cyclohexyl-3-[4-[(2-iminoethyldiazenyl)methyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137144018
cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluoroanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 136950868
1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137069304
1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281997
1-cyclohexyl-3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137145906
1-cyclohexyl-3-[4-[1-(2,2,2-trifluoroethylamino)ethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137163205
1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137282129

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137058862) is 1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is CSCc1cc(Cn2ccnn2)cc(Nc2nn(C3CCCCC3)c3cc[nH]c(=O)c23)c1.
What is the InChIKey of 1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is CAZIOSSSDHIJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7OS/c1-32-15-17-11-16(14-29-10-9-25-28-29)12-18(13-17)26-22-21-20(7-8-24-23(21)31)30(27-22)19-5-3-2-4-6-19/h7-13,19H,2-6,14-15H2,1H3,(H,24,31)(H,26,27).
What are the key properties of 1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one?
1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 449.58 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137058862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).