4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide

C12H21N3O3S2 — CID 106001245

IUPAC4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide
SMILESCSC1CCCC(NS(=O)(=O)c2n[nH]c(C)c2CO)C1
InChIInChI=1S/C12H21N3O3S2/c1-8-11(7-16)12(14-13-8)20(17,18)15-9-4-3-5-10(6-9)19-2/h9-10,15-16H,3-7H2,1-2H3,(H,13,14)
InChIKeyCKGKHMBUIKWRMY-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.16
Rot. Bonds5

About 4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide

4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide (PubChem CID 106001245) has the molecular formula C12H21N3O3S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide
PubChem CID106001245
Molecular FormulaC12H21N3O3S2
Molecular Weight319.45 g/mol
Exact Mass319.10
IUPAC Name4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide
SMILESCSC1CCCC(NS(=O)(=O)c2n[nH]c(C)c2CO)C1
InChIInChI=1S/C12H21N3O3S2/c1-8-11(7-16)12(14-13-8)20(17,18)15-9-4-3-5-10(6-9)19-2/h9-10,15-16H,3-7H2,1-2H3,(H,13,14)
InChIKeyCKGKHMBUIKWRMY-UHFFFAOYSA-N
XLogP1.16
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-4-(methylaminomethyl)-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide
CID 106091335
3-(aminomethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-4-sulfonamide
CID 106091380
4-(hydroxymethyl)-2,5-dimethyl-N-(3-methylsulfanylcyclohexyl)furan-3-sulfonamide
CID 106001244
4-(aminomethyl)-5-methyl-N-(4-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide
CID 106090791
N-(2-cyclopropyloxolan-3-yl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 106001915
N-(2-cyclopropylpropan-2-yl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 106001191
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 115562747
5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide
CID 106081527
4-(aminomethyl)-N-(4-ethylcyclohexyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 106053103
N-(2,2-difluoroethyl)-4-(hydroxymethyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 115409012
N-(4-ethylcyclohexyl)-5-methyl-4-(methylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106053045
5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide
CID 106086341

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide?
The IUPAC name of 4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide (CID 106001245) is 4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for 4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide?
The canonical SMILES for 4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide is CSC1CCCC(NS(=O)(=O)c2n[nH]c(C)c2CO)C1.
What is the InChIKey of 4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide?
The InChIKey is CKGKHMBUIKWRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S2/c1-8-11(7-16)12(14-13-8)20(17,18)15-9-4-3-5-10(6-9)19-2/h9-10,15-16H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide?
4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide has a molecular weight of 319.45 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-5-methyl-N-(3-methylsulfanylcyclohexyl)-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 106001245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).