4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine

C11H21N3O2S — CID 81194177

IUPAC4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)Cc1ccn(C(C)C)n1
InChIInChI=1S/C11H21N3O2S/c1-9(2)14-6-4-11(13-14)8-17(15,16)7-5-10(3)12/h4,6,9-10H,5,7-8,12H2,1-3H3
InChIKeyFEVLDJCMMLMCQY-UHFFFAOYSA-N
MW259.38 g/mol
LogP1.12
Rot. Bonds6

About 4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine

4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine (PubChem CID 81194177) has the molecular formula C11H21N3O2S and a molecular weight of 259.38 g/mol. Its IUPAC name is 4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine
PubChem CID81194177
Molecular FormulaC11H21N3O2S
Molecular Weight259.38 g/mol
Exact Mass259.14
IUPAC Name4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine
SMILESCC(N)CCS(=O)(=O)Cc1ccn(C(C)C)n1
InChIInChI=1S/C11H21N3O2S/c1-9(2)14-6-4-11(13-14)8-17(15,16)7-5-10(3)12/h4,6,9-10H,5,7-8,12H2,1-3H3
InChIKeyFEVLDJCMMLMCQY-UHFFFAOYSA-N
XLogP1.12
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-methyl-1H-pyrazol-3-yl)methanesulfonamide
CID 82869913
(1-methyl-1H-pyrazol-3-yl)methanesulfonyl fluoride
CID 155937575
N-{2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}cyclohexanesulfonamide
CID 71808061
N-{1-[(1-ethyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}methanesulfonamide
CID 91836825
N-[(2-methylpyrazol-3-yl)methyl]cycloheptanesulfonamide
CID 132318393
1-[[1-(Methylsulfonylmethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrazole
CID 132375770
1-[(1-Propan-2-ylpyrazol-3-yl)methyl]piperidine-4-sulfonamide
CID 132970777
3-[(3-Ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 138032883
3-[[(3S)-oxolan-3-yl]sulfonylmethyl]-1-propan-2-ylpyrazole
CID 164633327
Methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate
CID 175029819
1-(2-Methylsulfonylethyl)-5-(trifluoromethyl)pyrazole
CID 176348681
2-[2-[3-(Trifluoromethyl)pyrazol-1-yl]ethylsulfonyl]-4-(trifluoromethylsulfanyl)butanenitrile
CID 53236245

Frequently Asked Questions

What is the IUPAC name of 4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine?
The IUPAC name of 4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine (CID 81194177) is 4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine is CC(N)CCS(=O)(=O)Cc1ccn(C(C)C)n1.
What is the InChIKey of 4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine?
The InChIKey is FEVLDJCMMLMCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-9(2)14-6-4-11(13-14)8-17(15,16)7-5-10(3)12/h4,6,9-10H,5,7-8,12H2,1-3H3.
What are the key properties of 4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine?
4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine has a molecular weight of 259.38 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 81194177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).