3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine

C13H17N3O2S — CID 164608356

IUPAC3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine
SMILESCS(=O)(=O)c1cccc(-c2cnn(CCCN)c2)c1
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)13-5-2-4-11(8-13)12-9-15-16(10-12)7-3-6-14/h2,4-5,8-10H,3,6-7,14H2,1H3
InChIKeyOHENWCVOHTWIRO-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.30
Rot. Bonds5

About 3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine

3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine (PubChem CID 164608356) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine
PubChem CID164608356
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine
SMILESCS(=O)(=O)c1cccc(-c2cnn(CCCN)c2)c1
InChIInChI=1S/C13H17N3O2S/c1-19(17,18)13-5-2-4-11(8-13)12-9-15-16(10-12)7-3-6-14/h2,4-5,8-10H,3,6-7,14H2,1H3
InChIKeyOHENWCVOHTWIRO-UHFFFAOYSA-N
XLogP1.30
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]ethanol
CID 172649274
1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole
CID 118864180
3-(4-phenylpyrazol-1-yl)propan-1-amine;hydrochloride
CID 164608398
acetaldehyde;3-[1-(3-aminopropyl)pyrazol-4-yl]-N-methylaniline;propane
CID 154687824
10-(4-phenylpyrazol-1-yl)decan-1-amine
CID 150162722
1-(3-methylsulfonylpropyl)-4-phenylpyrazole
CID 23594763
[(Z)-3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate
CID 174990224
[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate
CID 174990227
butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 130446997
1-(3-fluoropropyl)-4-(3-iodophenyl)pyrazole
CID 81110244
2-[4-(3-ethoxyphenyl)pyrazol-1-yl]ethanamine;hydrochloride
CID 164607150
2-[4-(3-propan-2-yloxyphenyl)pyrazol-1-yl]ethanamine
CID 164607154

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine (CID 164608356) is 3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine is CS(=O)(=O)c1cccc(-c2cnn(CCCN)c2)c1.
What is the InChIKey of 3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine?
The InChIKey is OHENWCVOHTWIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-19(17,18)13-5-2-4-11(8-13)12-9-15-16(10-12)7-3-6-14/h2,4-5,8-10H,3,6-7,14H2,1H3.
What are the key properties of 3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine?
3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine has a molecular weight of 279.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine is sourced from PubChem (CID 164608356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).