2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide

C20H17F4N5O3 — CID 55794181

IUPAC2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17F4N5O3/c1-11-16(12(2)28(27-11)15-6-4-14(21)5-7-15)10-19(30)26-25-17-8-3-13(20(22,23)24)9-18(17)29(31)32/h3-9,25H,10H2,1-2H3,(H,26,30)
InChIKeySJXJRBJCONFBFG-UHFFFAOYSA-N
MW451.38 g/mol
LogP4.24
Rot. Bonds6

About 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide

2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide (PubChem CID 55794181) has the molecular formula C20H17F4N5O3 and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
PubChem CID55794181
Molecular FormulaC20H17F4N5O3
Molecular Weight451.38 g/mol
Exact Mass451.13
IUPAC Name2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17F4N5O3/c1-11-16(12(2)28(27-11)15-6-4-14(21)5-7-15)10-19(30)26-25-17-8-3-13(20(22,23)24)9-18(17)29(31)32/h3-9,25H,10H2,1-2H3,(H,26,30)
InChIKeySJXJRBJCONFBFG-UHFFFAOYSA-N
XLogP4.24
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
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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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 29409562
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CID 29409225
5-fluoro-2-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29410018
N-[3-(aminomethyl)pentan-3-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide;hydrochloride
CID 119570615
N-[4-[2-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 29409622
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 55757369
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119607523
2-(2-methoxyphenoxy)-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 29409274
3-cyclopentyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409246
1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 24501812
N-[2-(ethylamino)-2-oxoethyl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 86997975
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The IUPAC name of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide (CID 55794181) is 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide is Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The InChIKey is SJXJRBJCONFBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O3/c1-11-16(12(2)28(27-11)15-6-4-14(21)5-7-15)10-19(30)26-25-17-8-3-13(20(22,23)24)9-18(17)29(31)32/h3-9,25H,10H2,1-2H3,(H,26,30).
What are the key properties of 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide?
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide has a molecular weight of 451.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide is sourced from PubChem (CID 55794181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).