5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine

C10H13N5O2S — CID 79775296

IUPAC5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(Cn2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C10H13N5O2S/c1-2-3-11-10-12-5-9(18-10)7-14-6-8(4-13-14)15(16)17/h4-6H,2-3,7H2,1H3,(H,11,12)
InChIKeyBAINNFFXQTWMOE-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.12
Rot. Bonds6

About 5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine

5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine (PubChem CID 79775296) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
PubChem CID79775296
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
SMILESCCCNc1ncc(Cn2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C10H13N5O2S/c1-2-3-11-10-12-5-9(18-10)7-14-6-8(4-13-14)15(16)17/h4-6H,2-3,7H2,1H3,(H,11,12)
InChIKeyBAINNFFXQTWMOE-UHFFFAOYSA-N
XLogP2.12
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.12
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-propyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-amine
CID 79775029
2-[(4-nitropyrazol-1-yl)methyl]-N-propylpyridin-4-amine
CID 79251874
N-(5-ethyl-1,3-thiazol-2-yl)-3-(4-nitropyrazol-1-yl)propanamide
CID 71994013
5-[(2-chloro-4-nitrophenoxy)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79761294
5-(dimethylamino)-2-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyridazin-3-one
CID 114397228
1-butyl-4-nitropyrazole
CID 50999673
N-ethyl-5-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-2-amine
CID 79774939
1-methyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]imidazolidine-2,4,5-trione
CID 79775303
1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidin-2-one
CID 79774257
5-ethyl-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione
CID 79774186
fluoroethane;1-(2-fluoroethyl)-4-nitropyrazole
CID 176710740
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 86836426

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine (CID 79775296) is 5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine is CCCNc1ncc(Cn2cc([N+](=O)[O-])cn2)s1.
What is the InChIKey of 5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine?
The InChIKey is BAINNFFXQTWMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-2-3-11-10-12-5-9(18-10)7-14-6-8(4-13-14)15(16)17/h4-6H,2-3,7H2,1H3,(H,11,12).
What are the key properties of 5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine?
5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine has a molecular weight of 267.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitropyrazol-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 79775296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).