N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine

C12H20N4O4S — CID 81041641

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCC2CCCS2(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-3-5-10-11(16(17)18)12(15(2)14-10)13-8-9-6-4-7-21(9,19)20/h9,13H,3-8H2,1-2H3
InChIKeySXORIFUGRGILGV-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.27
Rot. Bonds6

About N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine

N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine (PubChem CID 81041641) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
PubChem CID81041641
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
SMILESCCCc1nn(C)c(NCC2CCCS2(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-3-5-10-11(16(17)18)12(15(2)14-10)13-8-9-6-4-7-21(9,19)20/h9,13H,3-8H2,1-2H3
InChIKeySXORIFUGRGILGV-UHFFFAOYSA-N
XLogP1.27
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.27
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

1-methyl-4-nitro-N-(piperidin-2-ylmethyl)-3-propylpyrazol-5-amine
CID 66017120
1-methyl-N-[(1-methylpiperidin-2-yl)methyl]-4-nitro-3-propylpyrazol-5-amine
CID 66020001
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017077
1-methyl-4-nitro-3-propyl-N-(thian-2-ylmethyl)pyrazol-5-amine
CID 80613152
N-(1,1-dioxothian-3-yl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017880
5-[[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]methyl]pyrrolidin-2-one
CID 66020014
N-(2-cyclopropylethyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018276
N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine
CID 104973568
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine
CID 107413801

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine (CID 81041641) is N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine is CCCc1nn(C)c(NCC2CCCS2(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
The InChIKey is SXORIFUGRGILGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-3-5-10-11(16(17)18)12(15(2)14-10)13-8-9-6-4-7-21(9,19)20/h9,13H,3-8H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine has a molecular weight of 316.38 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine is sourced from PubChem (CID 81041641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).