1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol

C12H21ClN2O3S — CID 115813292

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol
SMILESCCn1nc(C)c(Cl)c1CC(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H21ClN2O3S/c1-6-15-9(11(13)8(2)14-15)7-10(16)12(3,4)19(5,17)18/h10,16H,6-7H2,1-5H3
InChIKeyNWPVURHSEDBJJQ-UHFFFAOYSA-N
MW308.83 g/mol
LogP1.59
Rot. Bonds5

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol (PubChem CID 115813292) has the molecular formula C12H21ClN2O3S and a molecular weight of 308.83 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol
PubChem CID115813292
Molecular FormulaC12H21ClN2O3S
Molecular Weight308.83 g/mol
Exact Mass308.10
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol
SMILESCCn1nc(C)c(Cl)c1CC(O)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C12H21ClN2O3S/c1-6-15-9(11(13)8(2)14-15)7-10(16)12(3,4)19(5,17)18/h10,16H,6-7H2,1-5H3
InChIKeyNWPVURHSEDBJJQ-UHFFFAOYSA-N
XLogP1.59
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid
CID 83139088
4-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,2,3-trimethylbutan-1-amine
CID 81015787
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]butan-1-ol
CID 66060491
4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole
CID 114211848
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 104998740
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)decan-2-ol
CID 115813367
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 104996518
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-cyclohexylbutan-2-ol
CID 115813336
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79056546
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol
CID 105107429
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-ol
CID 70851786

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol (CID 115813292) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol is CCn1nc(C)c(Cl)c1CC(O)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol?
The InChIKey is NWPVURHSEDBJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3S/c1-6-15-9(11(13)8(2)14-15)7-10(16)12(3,4)19(5,17)18/h10,16H,6-7H2,1-5H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol has a molecular weight of 308.83 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol is sourced from PubChem (CID 115813292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).