N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide

C20H14F6N4O2 — CID 46541102

IUPACN'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
SMILESCc1ccccc1C(=O)NNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C20H14F6N4O2/c1-11-5-2-3-8-14(11)17(31)28-29-18(32)15-10-27-30(16(15)20(24,25)26)13-7-4-6-12(9-13)19(21,22)23/h2-10H,1H3,(H,28,31)(H,29,32)
InChIKeyJHBZDZLWZFEJAI-UHFFFAOYSA-N
MW456.35 g/mol
LogP4.29
Rot. Bonds3

About N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide

N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide (PubChem CID 46541102) has the molecular formula C20H14F6N4O2 and a molecular weight of 456.35 g/mol. Its IUPAC name is N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
PubChem CID46541102
Molecular FormulaC20H14F6N4O2
Molecular Weight456.35 g/mol
Exact Mass456.10
IUPAC NameN'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
SMILESCc1ccccc1C(=O)NNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F
InChIInChI=1S/C20H14F6N4O2/c1-11-5-2-3-8-14(11)17(31)28-29-18(32)15-10-27-30(16(15)20(24,25)26)13-7-4-6-12(9-13)19(21,22)23/h2-10H,1H3,(H,28,31)(H,29,32)
InChIKeyJHBZDZLWZFEJAI-UHFFFAOYSA-N
XLogP4.29
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N'-(2-methylbenzoyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 55454920
N'-(4-chlorobenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide
CID 24663557
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
N-pyridin-2-yl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 32699923
N-(4-fluorophenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31695234
benzyl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 32813960
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
propan-2-yl 2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]acetate
CID 56543628
N-(4-ethylphenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31808268
N-[(2,5-dimethylfuran-3-yl)methyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 86950315
N-[2-(N-methylanilino)propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55715045
N-(1-ethylbenzimidazol-2-yl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 33196970

Frequently Asked Questions

What is the IUPAC name of N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide?
The IUPAC name of N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide (CID 46541102) is N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide.
What is the SMILES notation for N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide?
The canonical SMILES for N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide is Cc1ccccc1C(=O)NNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F.
What is the InChIKey of N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide?
The InChIKey is JHBZDZLWZFEJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O2/c1-11-5-2-3-8-14(11)17(31)28-29-18(32)15-10-27-30(16(15)20(24,25)26)13-7-4-6-12(9-13)19(21,22)23/h2-10H,1H3,(H,28,31)(H,29,32).
What are the key properties of N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide?
N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide has a molecular weight of 456.35 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylbenzoyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbohydrazide is sourced from PubChem (CID 46541102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).