(2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol

C14H18N2O3S — CID 95141755

IUPAC(2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol
SMILESCc1cccc(CS(=O)(=O)C[C@@H](O)Cn2cccn2)c1
InChIInChI=1S/C14H18N2O3S/c1-12-4-2-5-13(8-12)10-20(18,19)11-14(17)9-16-7-3-6-15-16/h2-8,14,17H,9-11H2,1H3/t14-/m0/s1
InChIKeyBDTBNKCMQXJKOY-AWEZNQCLSA-N
MW294.38 g/mol
LogP1.17
Rot. Bonds6

About (2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol

(2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol (PubChem CID 95141755) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol
PubChem CID95141755
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol
SMILESCc1cccc(CS(=O)(=O)C[C@@H](O)Cn2cccn2)c1
InChIInChI=1S/C14H18N2O3S/c1-12-4-2-5-13(8-12)10-20(18,19)11-14(17)9-16-7-3-6-15-16/h2-8,14,17H,9-11H2,1H3/t14-/m0/s1
InChIKeyBDTBNKCMQXJKOY-AWEZNQCLSA-N
XLogP1.17
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-bromothiophen-3-yl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol
CID 47075927
1-(2,4-dimethylphenoxy)-3-[(3-methylphenyl)methylsulfonyl]propan-2-ol
CID 47559553
N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
CID 64675645
1-[3-(aminomethyl)phenyl]-N-(1-pyrazol-1-ylpropan-2-yl)methanesulfonamide
CID 61462630
1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol
CID 47559569
(2R)-1-[1-(3-methylphenyl)imidazol-2-yl]sulfanyl-3-pyrazol-1-ylpropan-2-ol
CID 99773691
1-[benzyl(propan-2-yl)amino]-3-pyrazol-1-ylpropan-2-ol
CID 60501287
4-[(3-methylphenyl)methyl]-N-(2-methyl-3-pyrazol-1-ylpropyl)piperazine-1-carboxamide
CID 60569660
1-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanamine
CID 64674060
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
1-methyl-4-[(3-methylphenyl)methylsulfonylmethyl]pyridin-2-one
CID 75461654

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol (CID 95141755) is (2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol is Cc1cccc(CS(=O)(=O)C[C@@H](O)Cn2cccn2)c1.
What is the InChIKey of (2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol?
The InChIKey is BDTBNKCMQXJKOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-12-4-2-5-13(8-12)10-20(18,19)11-14(17)9-16-7-3-6-15-16/h2-8,14,17H,9-11H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol?
(2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol has a molecular weight of 294.38 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol is sourced from PubChem (CID 95141755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).