(3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine

C12H23N5O2S — CID 155389802

IUPAC(3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine
SMILESCC(C)n1cc(NN([C@@H]2CCCN(C)C2)S(=O)O)cn1
InChIInChI=1S/C12H23N5O2S/c1-10(2)16-8-11(7-13-16)14-17(20(18)19)12-5-4-6-15(3)9-12/h7-8,10,12,14H,4-6,9H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyQOUFQRUDOUOLQF-GFCCVEGCSA-N
MW301.42 g/mol
LogP1.32
Rot. Bonds5

About (3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine

(3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine (PubChem CID 155389802) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is (3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine.

Molecular Properties

Compound Name(3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine
PubChem CID155389802
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name(3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine
SMILESCC(C)n1cc(NN([C@@H]2CCCN(C)C2)S(=O)O)cn1
InChIInChI=1S/C12H23N5O2S/c1-10(2)16-8-11(7-13-16)14-17(20(18)19)12-5-4-6-15(3)9-12/h7-8,10,12,14H,4-6,9H2,1-3H3,(H,18,19)/t12-/m1/s1
InChIKeyQOUFQRUDOUOLQF-GFCCVEGCSA-N
XLogP1.32
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(1-methylpyrazol-4-yl)-sulfinatoamino]piperidine
CID 155396534
2-amino-N-(1-propan-2-ylpyrazol-4-yl)cyclopentane-1-carboxamide
CID 64824835
3-N-(1-propan-2-ylpyrazol-4-yl)cyclopentane-1,3-diamine
CID 79461381
2-piperidin-3-yl-N-(1-propan-2-ylpyrazol-4-yl)acetamide
CID 62902855
N-(1-propan-2-ylpyrazol-4-yl)azocane-1-carboxamide
CID 86768685
N-(1-propan-2-ylpyrazol-4-yl)azepane-1-carboxamide
CID 115671097
N-(4-tert-butylcycloheptyl)-1-propan-2-ylpyrazol-4-amine
CID 65089406
(3S)-N-(1-propan-2-ylpyrazol-4-yl)piperidine-3-carboxamide
CID 81139176
2-[(1-propan-2-ylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 62904242
1-[2,5-di(propan-2-yl)thiophen-3-yl]-1-[[(3R)-1-methylpiperidin-3-yl]-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]urea
CID 175712985
(2S)-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-2-carboxamide
CID 62902493
1-N-(1-propan-2-ylpyrazol-4-yl)cyclobutane-1,3-diamine
CID 80562201

Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine?
The IUPAC name of (3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine (CID 155389802) is (3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine.
What is the SMILES notation for (3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine?
The canonical SMILES for (3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine is CC(C)n1cc(NN([C@@H]2CCCN(C)C2)S(=O)O)cn1.
What is the InChIKey of (3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine?
The InChIKey is QOUFQRUDOUOLQF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-10(2)16-8-11(7-13-16)14-17(20(18)19)12-5-4-6-15(3)9-12/h7-8,10,12,14H,4-6,9H2,1-3H3,(H,18,19)/t12-/m1/s1.
What are the key properties of (3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine?
(3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine has a molecular weight of 301.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-[[(1-propan-2-ylpyrazol-4-yl)amino]-sulfinoamino]piperidine is sourced from PubChem (CID 155389802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).