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

C16H21N5O4S — CID 16796299

IUPACN-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H21N5O4S/c1-11-15(9-19(3)16-5-4-13(8-17-16)21(22)23)12(2)20(18-11)14-6-7-26(24,25)10-14/h4-5,8,14H,6-7,9-10H2,1-3H3
InChIKeyZINXKGORQAEHDI-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.80
Rot. Bonds5

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

N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine (PubChem CID 16796299) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine
PubChem CID16796299
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC NameN-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H21N5O4S/c1-11-15(9-19(3)16-5-4-13(8-17-16)21(22)23)12(2)20(18-11)14-6-7-26(24,25)10-14/h4-5,8,14H,6-7,9-10H2,1-3H3
InChIKeyZINXKGORQAEHDI-UHFFFAOYSA-N
XLogP1.80
TPSA111.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
CID 8995033
(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(4-fluorophenyl)-N-methylethanamine
CID 8995223
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 8995207
1-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-3-methylimidazole-2-thione
CID 9319606
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 8995163
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837
4-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 30097555
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
2-(4-chlorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 9194549
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine (CID 16796299) is N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine?
The InChIKey is ZINXKGORQAEHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-11-15(9-19(3)16-5-4-13(8-17-16)21(22)23)12(2)20(18-11)14-6-7-26(24,25)10-14/h4-5,8,14H,6-7,9-10H2,1-3H3.
What are the key properties of N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine?
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine has a molecular weight of 379.44 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 16796299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).