1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol

C14H18N2O2S — CID 170821242

IUPAC1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol
SMILESCc1nn(-c2ccccc2)c(C)c1C(O)C(O)CS
InChIInChI=1S/C14H18N2O2S/c1-9-13(14(18)12(17)8-19)10(2)16(15-9)11-6-4-3-5-7-11/h3-7,12,14,17-19H,8H2,1-2H3
InChIKeyQOPHJMGKUWKWGU-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.81
Rot. Bonds4

About 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol

1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170821242) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170821242
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol
SMILESCc1nn(-c2ccccc2)c(C)c1C(O)C(O)CS
InChIInChI=1S/C14H18N2O2S/c1-9-13(14(18)12(17)8-19)10(2)16(15-9)11-6-4-3-5-7-11/h3-7,12,14,17-19H,8H2,1-2H3
InChIKeyQOPHJMGKUWKWGU-UHFFFAOYSA-N
XLogP1.81
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.81
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

ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanoate
CID 171867474
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-fluoroethanamine
CID 115039542
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 79220349
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
1-[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)propyl]benzotriazole
CID 3828337
3-(4-chlorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 101421740
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111337856
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2,3-dihydroxypropanenitrile
CID 171871610
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 13170727
(3,5-dimethyl-1-phenylpyrazol-4-yl)-trimethylsilane
CID 130535844
4-methanidyl-3,5-dimethyl-1-phenylpyrazole;yttrium
CID 176877441

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol (CID 170821242) is 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol is Cc1nn(-c2ccccc2)c(C)c1C(O)C(O)CS.
What is the InChIKey of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is QOPHJMGKUWKWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-9-13(14(18)12(17)8-19)10(2)16(15-9)11-6-4-3-5-7-11/h3-7,12,14,17-19H,8H2,1-2H3.
What are the key properties of 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol?
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 278.38 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).