N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide

C11H10F3N5O3S — CID 71983772

IUPACN,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(C)Cc2nc(C(F)(F)F)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N5O3S/c1-5-9(19(21)22)8(17-16-5)10(20)18(2)3-7-15-6(4-23-7)11(12,13)14/h4H,3H2,1-2H3,(H,16,17)
InChIKeyCKRJFTVBXWJCHJ-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.37
Rot. Bonds4

About N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide

N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide (PubChem CID 71983772) has the molecular formula C11H10F3N5O3S and a molecular weight of 349.29 g/mol. Its IUPAC name is N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide
PubChem CID71983772
Molecular FormulaC11H10F3N5O3S
Molecular Weight349.29 g/mol
Exact Mass349.05
IUPAC NameN,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N(C)Cc2nc(C(F)(F)F)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N5O3S/c1-5-9(19(21)22)8(17-16-5)10(20)18(2)3-7-15-6(4-23-7)11(12,13)14/h4H,3H2,1-2H3,(H,16,17)
InChIKeyCKRJFTVBXWJCHJ-UHFFFAOYSA-N
XLogP2.37
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide (CID 71983772) is N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)N(C)Cc2nc(C(F)(F)F)cs2)c1[N+](=O)[O-].
What is the InChIKey of N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is CKRJFTVBXWJCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O3S/c1-5-9(19(21)22)8(17-16-5)10(20)18(2)3-7-15-6(4-23-7)11(12,13)14/h4H,3H2,1-2H3,(H,16,17).
What are the key properties of N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide?
N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 349.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-4-nitro-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 71983772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).