5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C16H12F3N5O4 — CID 19442422

IUPAC5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C16H12F3N5O4/c1-9-13(8-23-7-12(6-20-23)24(26)27)14(22-28-9)15(25)21-11-4-2-10(3-5-11)16(17,18)19/h2-7H,8H2,1H3,(H,21,25)
InChIKeyBNABYLBMWCGXAD-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.41
Rot. Bonds5

About 5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442422) has the molecular formula C16H12F3N5O4 and a molecular weight of 395.30 g/mol. Its IUPAC name is 5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID19442422
Molecular FormulaC16H12F3N5O4
Molecular Weight395.30 g/mol
Exact Mass395.08
IUPAC Name5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C16H12F3N5O4/c1-9-13(8-23-7-12(6-20-23)24(26)27)14(22-28-9)15(25)21-11-4-2-10(3-5-11)16(17,18)19/h2-7H,8H2,1H3,(H,21,25)
InChIKeyBNABYLBMWCGXAD-UHFFFAOYSA-N
XLogP3.41
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.41
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

5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442400
5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442429
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442457
N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19588620
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19589970
4-[(4-chloropyrazol-1-yl)methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19441940
4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide
CID 19442009
(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-[5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone
CID 19442438
(4-benzylpiperidin-1-yl)-[5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazol-3-yl]methanone
CID 19442402
4-[(2-chlorophenoxy)methyl]-5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19443353
5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442712
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 19442422) is 5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is BNABYLBMWCGXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O4/c1-9-13(8-23-7-12(6-20-23)24(26)27)14(22-28-9)15(25)21-11-4-2-10(3-5-11)16(17,18)19/h2-7H,8H2,1H3,(H,21,25).
What are the key properties of 5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 395.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).