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

C9H6F3N5O3S — CID 87016975

IUPAC2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H6F3N5O3S/c10-9(11,12)5-4-21-8(13-5)14-7(18)3-16-2-1-6(15-16)17(19)20/h1-2,4H,3H2,(H,13,14,18)
InChIKeyYZYUQULNFDZBRO-UHFFFAOYSA-N
MW321.24 g/mol
LogP1.91
Rot. Bonds4

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

2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 87016975) has the molecular formula C9H6F3N5O3S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID87016975
Molecular FormulaC9H6F3N5O3S
Molecular Weight321.24 g/mol
Exact Mass321.01
IUPAC Name2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)Nc1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H6F3N5O3S/c10-9(11,12)5-4-21-8(13-5)14-7(18)3-16-2-1-6(15-16)17(19)20/h1-2,4H,3H2,(H,13,14,18)
InChIKeyYZYUQULNFDZBRO-UHFFFAOYSA-N
XLogP1.91
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.91
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
3-(3-nitro-1H-pyrazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 4766010
2-(3-nitro-1H-pyrazol-1-yl)-N-1,3-thiazol-2-ylacetamide
CID 1258799
2-(5-methyl-3-nitropyrazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 1259355
N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-1,3-thiazole-4-carboxamide
CID 71979214
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[methyl-(1-methylpyrazol-3-yl)amino]propanamide
CID 164638189
N-(4-methyl-1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2438932
N-cyclopropyl-N-[4-[[[1-(2,2-difluoroethyl)pyrazol-3-yl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 75469278
N-[2-(4-nitropyrazol-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 133383788
1-(1-Methylpyrazol-3-yl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
CID 166184130
2-(4-bromo-3-nitropyrazolyl)-N-(1,3-thiazol-2-yl)acetamide
CID 1278068
2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1H-pyrazol-1-yl)propanamide
CID 5241802

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide (CID 87016975) is 2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide is O=C(Cn1ccc([N+](=O)[O-])n1)Nc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is YZYUQULNFDZBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N5O3S/c10-9(11,12)5-4-21-8(13-5)14-7(18)3-16-2-1-6(15-16)17(19)20/h1-2,4H,3H2,(H,13,14,18).
What are the key properties of 2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 321.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 87016975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).