3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine

C19H32N4O4S — CID 146446093

IUPAC3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine
SMILESCS(=O)(=O)CCCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1N
InChIInChI=1S/C19H32N4O4S/c1-28(24,25)10-2-9-27-19-18(20)11-22(21-19)14-3-5-15(6-4-14)23-16-7-8-17(23)13-26-12-16/h11,14-17H,2-10,12-13,20H2,1H3/t14?,15?,16-,17+
InChIKeyUKTJOIKDMAUZBU-UCUFBTAOSA-N
MW412.56 g/mol
LogP1.63
Rot. Bonds7

About 3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine

3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine (PubChem CID 146446093) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine.

Molecular Properties

Compound Name3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine
PubChem CID146446093
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC Name3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine
SMILESCS(=O)(=O)CCCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1N
InChIInChI=1S/C19H32N4O4S/c1-28(24,25)10-2-9-27-19-18(20)11-22(21-19)14-3-5-15(6-4-14)23-16-7-8-17(23)13-26-12-16/h11,14-17H,2-10,12-13,20H2,1H3/t14?,15?,16-,17+
InChIKeyUKTJOIKDMAUZBU-UCUFBTAOSA-N
XLogP1.63
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[1-[4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(2,2,2-trifluoroethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]benzonitrile
CID 175714040
3-chloro-1-(oxetan-3-yl)pyrazol-4-amine
CID 165398729
3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazol-4-amine
CID 135341987
3-methylsulfonylpropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 63192429
3-(2-ethoxyethoxy)-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazole-4-carboxylic acid
CID 153467188
3-methyl-1-[(3R)-1-(oxetan-3-yl)pyrrolidin-3-yl]pyrazol-4-amine
CID 118365613
1-cyclopropyl-3-(trifluoromethyl)pyrazol-4-amine
CID 122516569
[1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(3-ethoxypropoxy)pyrazol-4-yl]carbamic acid
CID 146454338
1-methylsulfonyl-3-(3-methylsulfonylpropoxy)propane
CID 91149824
1-methyl-3-(oxan-4-ylmethoxy)pyrazol-4-amine
CID 103079156
1-(1-methoxypropan-2-yl)-3-(oxetan-3-yloxy)pyrazol-4-amine
CID 166528100
methyl 4-amino-1-cyclohexylpyrazole-3-carboxylate
CID 107344569

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine?
The IUPAC name of 3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine (CID 146446093) is 3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine.
What is the SMILES notation for 3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine?
The canonical SMILES for 3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine is CS(=O)(=O)CCCOc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1N.
What is the InChIKey of 3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine?
The InChIKey is UKTJOIKDMAUZBU-UCUFBTAOSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-28(24,25)10-2-9-27-19-18(20)11-22(21-19)14-3-5-15(6-4-14)23-16-7-8-17(23)13-26-12-16/h11,14-17H,2-10,12-13,20H2,1H3/t14?,15?,16-,17+.
What are the key properties of 3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine?
3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine has a molecular weight of 412.56 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-amine is sourced from PubChem (CID 146446093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).