3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol

C12H22N4O3S — CID 106158864

IUPAC3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C12H22N4O3S/c1-7(2)10-11(16(18)19)12(15(4)14-10)13-8(3)9(6-17)20-5/h7-9,13,17H,6H2,1-5H3
InChIKeyRNKLJXFJOHGDJP-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.98
Rot. Bonds7

About 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol

3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol (PubChem CID 106158864) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
PubChem CID106158864
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)Nc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C12H22N4O3S/c1-7(2)10-11(16(18)19)12(15(4)14-10)13-8(3)9(6-17)20-5/h7-9,13,17H,6H2,1-5H3
InChIKeyRNKLJXFJOHGDJP-UHFFFAOYSA-N
XLogP1.98
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
3-[(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106163701
3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 102605201
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol
CID 79246133
1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine
CID 106431021
3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106163685
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
methyl 2-[[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]amino]-6-methyl-3-nitropyridine-4-carboxylate
CID 124855776
3-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylbutan-1-ol
CID 66137662
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide
CID 66018195

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol (CID 106158864) is 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)Nc1c([N+](=O)[O-])c(C(C)C)nn1C.
What is the InChIKey of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol?
The InChIKey is RNKLJXFJOHGDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-7(2)10-11(16(18)19)12(15(4)14-10)13-8(3)9(6-17)20-5/h7-9,13,17H,6H2,1-5H3.
What are the key properties of 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol?
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol has a molecular weight of 302.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106158864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).