pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate

C10H15ClN2O4S — CID 102988336

IUPACpentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
SMILESCCCC(C)OC(=O)c1n[nH]c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C10H15ClN2O4S/c1-4-5-6(2)17-10(14)8-9(18(11,15)16)7(3)12-13-8/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyUEVRSSMLRNPZPC-UHFFFAOYSA-N
MW294.76 g/mol
LogP1.99
Rot. Bonds5

About pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate

pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 102988336) has the molecular formula C10H15ClN2O4S and a molecular weight of 294.76 g/mol. Its IUPAC name is pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namepentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
PubChem CID102988336
Molecular FormulaC10H15ClN2O4S
Molecular Weight294.76 g/mol
Exact Mass294.04
IUPAC Namepentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
SMILESCCCC(C)OC(=O)c1n[nH]c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C10H15ClN2O4S/c1-4-5-6(2)17-10(14)8-9(18(11,15)16)7(3)12-13-8/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyUEVRSSMLRNPZPC-UHFFFAOYSA-N
XLogP1.99
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 65374892
butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65382029
2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 106450810
1-ethoxypropan-2-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 103491170
3-[butan-2-yl(methyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65371867
cyclopentyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 65397527
5-methyl-3-[2-(3-methylbutoxy)ethylcarbamoyl]-1H-pyrazole-4-sulfonyl chloride
CID 65398721
3-[(1-methoxy-3-methylbutan-2-yl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398061
oxan-4-ylmethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 65373370
hexyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 65374508
5-methyl-3-(2-methylsulfonylethylcarbamoyl)-1H-pyrazole-4-sulfonyl chloride
CID 65370769
3-(azepane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65367872

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate (CID 102988336) is pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate is CCCC(C)OC(=O)c1n[nH]c(C)c1S(=O)(=O)Cl.
What is the InChIKey of pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is UEVRSSMLRNPZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O4S/c1-4-5-6(2)17-10(14)8-9(18(11,15)16)7(3)12-13-8/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate?
pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 294.76 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 102988336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).