N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C15H19N5O4S — CID 133472023

IUPACN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2cccc(N3CCCS3(=O)=O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N5O4S/c1-11-14(20(21)22)15(18(2)17-11)16-10-12-5-3-6-13(9-12)19-7-4-8-25(19,23)24/h3,5-6,9,16H,4,7-8,10H2,1-2H3
InChIKeyLTLLBNUMNPEYFG-UHFFFAOYSA-N
MW365.42 g/mol
LogP1.79
Rot. Bonds5

About N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133472023) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID133472023
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC NameN-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2cccc(N3CCCS3(=O)=O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N5O4S/c1-11-14(20(21)22)15(18(2)17-11)16-10-12-5-3-6-13(9-12)19-7-4-8-25(19,23)24/h3,5-6,9,16H,4,7-8,10H2,1-2H3
InChIKeyLTLLBNUMNPEYFG-UHFFFAOYSA-N
XLogP1.79
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.79
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

2-chloro-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methyl-4-nitroaniline
CID 133471937
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-5-methylpyrimidin-2-amine
CID 133471842
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-methoxy-4-nitroaniline
CID 133471834
5-bromo-N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-3-nitropyridin-2-amine
CID 133471773
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 125420653
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
1-ethyl-3-methyl-N-[(3-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 66011614
ethane;2-(3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
CID 166090798
1,3-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 60965735
1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile
CID 63757170
5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid
CID 81088148

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 133472023) is N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCc2cccc(N3CCCS3(=O)=O)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is LTLLBNUMNPEYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-11-14(20(21)22)15(18(2)17-11)16-10-12-5-3-6-13(9-12)19-7-4-8-25(19,23)24/h3,5-6,9,16H,4,7-8,10H2,1-2H3.
What are the key properties of N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 365.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133472023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).