4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole

C14H17ClN2O2S — CID 75508486

IUPAC4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
SMILESCc1cccc(S(=O)(=O)CCCn2ncc(Cl)c2C)c1
InChIInChI=1S/C14H17ClN2O2S/c1-11-5-3-6-13(9-11)20(18,19)8-4-7-17-12(2)14(15)10-16-17/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyGWLIWICXAASFGU-UHFFFAOYSA-N
MW312.82 g/mol
LogP3.02
Rot. Bonds5

About 4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole

4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole (PubChem CID 75508486) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole.

Molecular Properties

Compound Name4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
PubChem CID75508486
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
SMILESCc1cccc(S(=O)(=O)CCCn2ncc(Cl)c2C)c1
InChIInChI=1S/C14H17ClN2O2S/c1-11-5-3-6-13(9-11)20(18,19)8-4-7-17-12(2)14(15)10-16-17/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyGWLIWICXAASFGU-UHFFFAOYSA-N
XLogP3.02
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloropropylsulfonyl)-3-methylbenzene
CID 21272204
1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
CID 84599875
5-[3-(3-methylphenyl)sulfonylpropyl]-1H-imidazo[4,5-d]pyridazin-4-one
CID 167967310
2-[3-(3-methylphenyl)sulfonylpropyl]-6-pyridin-3-ylpyridazin-3-one
CID 167910490
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3,4-dimethylbenzenesulfonamide
CID 22207421
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3,4-difluorobenzenesulfonamide
CID 22207431
1-[3-(3-methylphenyl)sulfonylpropyl]-3-nitro-1,2,4-triazole
CID 75508409
1-[3-(3-methylphenyl)sulfonylpropyl]-4-prop-2-ynylpiperazine
CID 86794877
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-4-propan-2-ylbenzenesulfonamide
CID 22207416
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3,4-dimethoxybenzenesulfonamide
CID 22207426
3-(3-methylphenyl)sulfonyl-N-propan-2-ylpropan-1-amine
CID 64675077
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 22207441

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole?
The IUPAC name of 4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole (CID 75508486) is 4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole.
What is the SMILES notation for 4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole?
The canonical SMILES for 4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole is Cc1cccc(S(=O)(=O)CCCn2ncc(Cl)c2C)c1.
What is the InChIKey of 4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole?
The InChIKey is GWLIWICXAASFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-11-5-3-6-13(9-11)20(18,19)8-4-7-17-12(2)14(15)10-16-17/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of 4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole?
4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole has a molecular weight of 312.82 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole is sourced from PubChem (CID 75508486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).