N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine

C13H22N4O3S — CID 122147206

IUPACN-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCCS(=O)C1CCCC(Nc2c([N+](=O)[O-])c(C)nn2C)C1
InChIInChI=1S/C13H22N4O3S/c1-4-21(20)11-7-5-6-10(8-11)14-13-12(17(18)19)9(2)15-16(13)3/h10-11,14H,4-8H2,1-3H3
InChIKeyBJBGPXQRZZUKAE-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.13
Rot. Bonds5

About N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine

N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 122147206) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID122147206
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC NameN-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCCS(=O)C1CCCC(Nc2c([N+](=O)[O-])c(C)nn2C)C1
InChIInChI=1S/C13H22N4O3S/c1-4-21(20)11-7-5-6-10(8-11)14-13-12(17(18)19)9(2)15-16(13)3/h10-11,14H,4-8H2,1-3H3
InChIKeyBJBGPXQRZZUKAE-UHFFFAOYSA-N
XLogP2.13
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
1,3-dimethyl-4-nitro-N-pyrrolidin-3-ylpyrazol-5-amine
CID 62381165
N-[(1R,3R)-3-[(S)-ethylsulfinyl]cyclohexyl]-3-methyl-5-nitropyridin-2-amine
CID 129471050
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012574
N-cyclopentyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66015162
1,3-dimethyl-4-nitro-N-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine
CID 103967180
N-(3-ethylsulfinylcyclohexyl)-5-methylpyrimidin-2-amine
CID 133403997
trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine
CID 93453939
N-cyclopropyl-3-ethyl-1-methyl-4-nitropyrazol-5-amine
CID 66014763
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257
4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one
CID 133338214
N-[(4-ethylcyclohexyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 60972503

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine (CID 122147206) is N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine is CCS(=O)C1CCCC(Nc2c([N+](=O)[O-])c(C)nn2C)C1.
What is the InChIKey of N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is BJBGPXQRZZUKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-4-21(20)11-7-5-6-10(8-11)14-13-12(17(18)19)9(2)15-16(13)3/h10-11,14H,4-8H2,1-3H3.
What are the key properties of N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine?
N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 314.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfinylcyclohexyl)-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 122147206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).