3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole

C17H16N2OS — CID 11860311

IUPAC3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole
SMILESCc1nn(-c2ccccc2)c(C)c1[S@@](=O)c1ccccc1
InChIInChI=1S/C17H16N2OS/c1-13-17(21(20)16-11-7-4-8-12-16)14(2)19(18-13)15-9-5-3-6-10-15/h3-12H,1-2H3/t21-/m0/s1
InChIKeyQNISIXSGLJJTGP-NRFANRHFSA-N
MW296.40 g/mol
LogP3.66
Rot. Bonds3

About 3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole

3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole (PubChem CID 11860311) has the molecular formula C17H16N2OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole
PubChem CID11860311
Molecular FormulaC17H16N2OS
Molecular Weight296.40 g/mol
Exact Mass296.10
IUPAC Name3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole
SMILESCc1nn(-c2ccccc2)c(C)c1[S@@](=O)c1ccccc1
InChIInChI=1S/C17H16N2OS/c1-13-17(21(20)16-11-7-4-8-12-16)14(2)19(18-13)15-9-5-3-6-10-15/h3-12H,1-2H3/t21-/m0/s1
InChIKeyQNISIXSGLJJTGP-NRFANRHFSA-N
XLogP3.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methanidyl-3,5-dimethyl-1-phenylpyrazole;yttrium
CID 176877441
(3,5-dimethyl-1-phenylpyrazol-4-yl)-trimethylsilane
CID 130535844
3-methyl-1-phenyl-4-(trifluoromethylsulfinyl)pyrazol-5-amine
CID 10149447
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methylmethanimine
CID 67710570
3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
CID 143867977
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzenesulfonamide
CID 972247
1-(benzenesulfonyl)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperazine;hydrochloride
CID 90483064
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopropan-1-amine
CID 105484824
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 169454458

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole (CID 11860311) is 3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole is Cc1nn(-c2ccccc2)c(C)c1[S@@](=O)c1ccccc1.
What is the InChIKey of 3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole?
The InChIKey is QNISIXSGLJJTGP-NRFANRHFSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-13-17(21(20)16-11-7-4-8-12-16)14(2)19(18-13)15-9-5-3-6-10-15/h3-12H,1-2H3/t21-/m0/s1.
What are the key properties of 3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole?
3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole has a molecular weight of 296.40 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-phenyl-4-[(S)-phenylsulfinyl]pyrazole is sourced from PubChem (CID 11860311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).