N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine

C11H18N4O4S — CID 66013301

IUPACN-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N4O4S/c1-3-5-14-11(10(15(16)17)8(2)13-14)12-9-4-6-20(18,19)7-9/h9,12H,3-7H2,1-2H3
InChIKeyFHKVICIRBUNNNV-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.11
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine

N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine (PubChem CID 66013301) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
PubChem CID66013301
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N4O4S/c1-3-5-14-11(10(15(16)17)8(2)13-14)12-9-4-6-20(18,19)7-9/h9,12H,3-7H2,1-2H3
InChIKeyFHKVICIRBUNNNV-UHFFFAOYSA-N
XLogP1.11
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
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-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66011549
5-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]piperidin-2-one
CID 66027997
N-(2,2-dimethyloxan-4-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 83037075
1-ethyl-3-methyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
CID 66010827
N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017880
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012574
3-methyl-N-(1-methylcyclopropyl)-4-nitro-1-propylpyrazol-5-amine
CID 113485574
N-(1,1-dioxothian-4-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66027716
3-methyl-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1-propylpyrazol-5-amine
CID 80715312
5-N-(1,1-dioxothiolan-3-yl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66011811
1-ethyl-N-(4-ethylcyclohexyl)-3-methyl-4-nitropyrazol-5-amine
CID 66011038
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine (CID 66013301) is N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine is CCCn1nc(C)c([N+](=O)[O-])c1NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
The InChIKey is FHKVICIRBUNNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-3-5-14-11(10(15(16)17)8(2)13-14)12-9-4-6-20(18,19)7-9/h9,12H,3-7H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine?
N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine has a molecular weight of 302.36 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-methyl-4-nitro-1-propylpyrazol-5-amine is sourced from PubChem (CID 66013301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).