N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide

C20H17F3N4O3 — CID 52647576

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1cc(C)n(-c2ccc(C(F)(F)F)cc2NC(=O)c2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C20H17F3N4O3/c1-11-9-12(2)26(25-11)18-8-7-14(20(21,22)23)10-16(18)24-19(28)15-5-4-6-17(13(15)3)27(29)30/h4-10H,1-3H3,(H,24,28)
InChIKeySZQXMQJAVUBEPQ-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.98
Rot. Bonds4

About N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide

N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide (PubChem CID 52647576) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
PubChem CID52647576
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
SMILESCc1cc(C)n(-c2ccc(C(F)(F)F)cc2NC(=O)c2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C20H17F3N4O3/c1-11-9-12(2)26(25-11)18-8-7-14(20(21,22)23)10-16(18)24-19(28)15-5-4-6-17(13(15)3)27(29)30/h4-10H,1-3H3,(H,24,28)
InChIKeySZQXMQJAVUBEPQ-UHFFFAOYSA-N
XLogP4.98
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 26726075
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 17102287
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 43074055
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 46476583
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 22776906
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 55377865
2-(2-methyl-3-nitroanilino)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 25343018
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2-nitrobenzamide
CID 16959400
N-(2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 710979
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(2,4-dinitrophenyl)-2-methyl-3-nitrobenzamide
CID 4674199
N-(5-amino-2-fluorophenyl)-2-methyl-3-nitrobenzamide
CID 43600155

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide (CID 52647576) is N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide is Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2NC(=O)c2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
The InChIKey is SZQXMQJAVUBEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-11-9-12(2)26(25-11)18-8-7-14(20(21,22)23)10-16(18)24-19(28)15-5-4-6-17(13(15)3)27(29)30/h4-10H,1-3H3,(H,24,28).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide has a molecular weight of 418.38 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 52647576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).