[3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol

C18H22N4O3S — CID 118893284

IUPAC[3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol
SMILESCc1[nH]nc(Nc2ccnc3c(S(=O)(=O)C(C)(C)C)cccc23)c1CO
InChIInChI=1S/C18H22N4O3S/c1-11-13(10-23)17(22-21-11)20-14-8-9-19-16-12(14)6-5-7-15(16)26(24,25)18(2,3)4/h5-9,23H,10H2,1-4H3,(H2,19,20,21,22)
InChIKeyNGIBMYVXRIDSDX-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.07
Rot. Bonds4

About [3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol

[3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol (PubChem CID 118893284) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is [3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol
PubChem CID118893284
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name[3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol
SMILESCc1[nH]nc(Nc2ccnc3c(S(=O)(=O)C(C)(C)C)cccc23)c1CO
InChIInChI=1S/C18H22N4O3S/c1-11-13(10-23)17(22-21-11)20-14-8-9-19-16-12(14)6-5-7-15(16)26(24,25)18(2,3)4/h5-9,23H,10H2,1-4H3,(H2,19,20,21,22)
InChIKeyNGIBMYVXRIDSDX-UHFFFAOYSA-N
XLogP3.07
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol?
The IUPAC name of [3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol (CID 118893284) is [3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol.
What is the SMILES notation for [3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol?
The canonical SMILES for [3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol is Cc1[nH]nc(Nc2ccnc3c(S(=O)(=O)C(C)(C)C)cccc23)c1CO.
What is the InChIKey of [3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol?
The InChIKey is NGIBMYVXRIDSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11-13(10-23)17(22-21-11)20-14-8-9-19-16-12(14)6-5-7-15(16)26(24,25)18(2,3)4/h5-9,23H,10H2,1-4H3,(H2,19,20,21,22).
What are the key properties of [3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol?
[3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol has a molecular weight of 374.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(8-tert-butylsulfonylquinolin-4-yl)amino]-5-methyl-1H-pyrazol-4-yl]methanol is sourced from PubChem (CID 118893284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).