1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine

C15H27N3O2S — CID 104987856

IUPAC1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCC(C)(C(N)Cc1ccn(C2CCCCC2)n1)S(C)(=O)=O
InChIInChI=1S/C15H27N3O2S/c1-15(2,21(3,19)20)14(16)11-12-9-10-18(17-12)13-7-5-4-6-8-13/h9-10,13-14H,4-8,11,16H2,1-3H3
InChIKeyKXSFXJTZORYPEW-UHFFFAOYSA-N
MW313.47 g/mol
LogP2.08
Rot. Bonds5

About 1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine

1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine (PubChem CID 104987856) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine
PubChem CID104987856
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCC(C)(C(N)Cc1ccn(C2CCCCC2)n1)S(C)(=O)=O
InChIInChI=1S/C15H27N3O2S/c1-15(2,21(3,19)20)14(16)11-12-9-10-18(17-12)13-7-5-4-6-8-13/h9-10,13-14H,4-8,11,16H2,1-3H3
InChIKeyKXSFXJTZORYPEW-UHFFFAOYSA-N
XLogP2.08
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-cyclopentylpyrazol-3-yl)-N,3-dimethyl-3-methylsulfonylbutan-2-amine
CID 104993943
1-(1-cyclohexylpyrazol-3-yl)-3-methylsulfonylpropan-2-ol
CID 112692637
1-cycloheptyl-2-(1-cyclohexylpyrazol-3-yl)ethanamine
CID 65399634
1-(1-cyclopentylpyrazol-3-yl)butan-2-amine
CID 64785877
(2S)-2-amino-3-(1-cyclohexylpyrazol-3-yl)propanoic acid
CID 106702721
4-(1-cyclohexylpyrazol-3-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346103
1-(1-cyclohexylpyrazol-3-yl)-3-methoxypropan-2-amine
CID 64779791
2-[(1-cyclohexylpyrazol-3-yl)methyl]-3-methylbutan-1-amine
CID 64778280
1-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propan-2-amine
CID 81190022
1-(1-cyclopentylpyrazol-3-yl)-4,4,4-trifluorobutan-2-amine
CID 64777428
4-(1-cyclohexylpyrazol-3-yl)-3-methylbutan-2-one
CID 64784583
3-(2-chloropropyl)-1-cyclopentylpyrazole
CID 130480485

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine (CID 104987856) is 1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine is CC(C)(C(N)Cc1ccn(C2CCCCC2)n1)S(C)(=O)=O.
What is the InChIKey of 1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine?
The InChIKey is KXSFXJTZORYPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S/c1-15(2,21(3,19)20)14(16)11-12-9-10-18(17-12)13-7-5-4-6-8-13/h9-10,13-14H,4-8,11,16H2,1-3H3.
What are the key properties of 1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine?
1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine has a molecular weight of 313.47 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylpyrazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 104987856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).