[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate

C12H13ClN2O3S — CID 75466146

IUPAC[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate
SMILESCS(=O)(=O)OC(Cn1cccn1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O3S/c1-19(16,17)18-12(9-15-8-2-7-14-15)10-3-5-11(13)6-4-10/h2-8,12H,9H2,1H3
InChIKeyWKPYGPBICNVMHU-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.25
Rot. Bonds5

About [1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate

[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate (PubChem CID 75466146) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate
PubChem CID75466146
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate
SMILESCS(=O)(=O)OC(Cn1cccn1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O3S/c1-19(16,17)18-12(9-15-8-2-7-14-15)10-3-5-11(13)6-4-10/h2-8,12H,9H2,1H3
InChIKeyWKPYGPBICNVMHU-UHFFFAOYSA-N
XLogP2.25
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-(2-pyrazol-1-ylethyl)propan-1-amine
CID 54951481
4-chloro-N-(3-pyrazol-1-ylpropyl)benzenesulfonamide
CID 22207459
(2R)-N-[(S)-(4-chlorophenyl)-(1,2,4-oxadiazol-3-yl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 99600899
2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111999842
4-chloro-N-(1-pyrazol-1-ylpropan-2-yl)butane-1-sulfonamide
CID 116815471
1-[4-(4-chlorophenoxy)piperidin-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 70725620
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide
CID 37394130
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111680479
N-[1-(4-propan-2-ylphenyl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708568
methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255
4-chloro-N-(2-methyl-3-pyrazol-1-ylpropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 55735011
5-chloro-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]pyridin-2-amine
CID 97119017

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate?
The IUPAC name of [1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate (CID 75466146) is [1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate?
The canonical SMILES for [1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate is CS(=O)(=O)OC(Cn1cccn1)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate?
The InChIKey is WKPYGPBICNVMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-19(16,17)18-12(9-15-8-2-7-14-15)10-3-5-11(13)6-4-10/h2-8,12H,9H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate?
[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate has a molecular weight of 300.77 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate is sourced from PubChem (CID 75466146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).