1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol

C7H11ClN2O2S — CID 170821293

IUPAC1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol
SMILESCn1cc(Cl)c(C(O)C(O)CS)n1
InChIInChI=1S/C7H11ClN2O2S/c1-10-2-4(8)6(9-10)7(12)5(11)3-13/h2,5,7,11-13H,3H2,1H3
InChIKeyTZDMKZGCTWPHAL-UHFFFAOYSA-N
MW222.70 g/mol
LogP0.40
Rot. Bonds3

About 1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol

1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170821293) has the molecular formula C7H11ClN2O2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170821293
Molecular FormulaC7H11ClN2O2S
Molecular Weight222.70 g/mol
Exact Mass222.02
IUPAC Name1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol
SMILESCn1cc(Cl)c(C(O)C(O)CS)n1
InChIInChI=1S/C7H11ClN2O2S/c1-10-2-4(8)6(9-10)7(12)5(11)3-13/h2,5,7,11-13H,3H2,1H3
InChIKeyTZDMKZGCTWPHAL-UHFFFAOYSA-N
XLogP0.40
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-1-methylpyrazol-3-yl)propane-1,2,3-triol
CID 170819237
4-chloro-3-iodo-1-methylpyrazole
CID 79782466
1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819441
3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 170821094
3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170816053
(2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride
CID 146676036
methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816650
4-chloro-3-propan-2-yl-1-propylpyrazole
CID 90195347
(1R)-1-(4-bromo-1-methylpyrazol-3-yl)ethanol
CID 124672470
1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol
CID 170821000
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol
CID 170821242
4-chloro-1-methyl-3-(2-methylbutyl)pyrazole
CID 88999147

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol (CID 170821293) is 1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol is Cn1cc(Cl)c(C(O)C(O)CS)n1.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is TZDMKZGCTWPHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O2S/c1-10-2-4(8)6(9-10)7(12)5(11)3-13/h2,5,7,11-13H,3H2,1H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol?
1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 222.70 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-3-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).