N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

C9H8F3N5O2S — CID 133383788

IUPACN-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnn(CCNc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C9H8F3N5O2S/c10-9(11,12)7-5-20-8(15-7)13-1-2-16-4-6(3-14-16)17(18)19/h3-5H,1-2H2,(H,13,15)
InChIKeyJGJQZNAZACNIPP-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.38
Rot. Bonds5

About N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine

N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 133383788) has the molecular formula C9H8F3N5O2S and a molecular weight of 307.26 g/mol. Its IUPAC name is N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID133383788
Molecular FormulaC9H8F3N5O2S
Molecular Weight307.26 g/mol
Exact Mass307.04
IUPAC NameN-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnn(CCNc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C9H8F3N5O2S/c10-9(11,12)7-5-20-8(15-7)13-1-2-16-4-6(3-14-16)17(18)19/h3-5H,1-2H2,(H,13,15)
InChIKeyJGJQZNAZACNIPP-UHFFFAOYSA-N
XLogP2.38
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.38
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-(4-nitro-1H-pyrazol-1-yl)-N-1,3-thiazol-2-ylacetamide
CID 1256222
N-[[1-(2-(18F)fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine
CID 71460393
N-[[1-(2-fluoroethyl)triazol-4-yl]methyl]-5-nitro-1,3-thiazol-2-amine
CID 56950802
4-(4-nitro-1H-pyrazol-1-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 1256469
1-[[2-(Methylamino)-1,3-thiazol-4-yl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
CID 71857842
5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine
CID 71995796
N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-N'-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea
CID 72926640
2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
CID 87016975
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-nitro-1,3-thiazol-2-amine
CID 122150669
N-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 133446915
N-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 146090140
4-(4-nitro-1H-pyrazol-1-yl)-2-(trifluoromethyl)-1,3-thiazole
CID 165479313

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 133383788) is N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1cnn(CCNc2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is JGJQZNAZACNIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O2S/c10-9(11,12)7-5-20-8(15-7)13-1-2-16-4-6(3-14-16)17(18)19/h3-5H,1-2H2,(H,13,15).
What are the key properties of N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine?
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 307.26 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 133383788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).