N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide

C21H21F3N6O3 — CID 51558538

IUPACN'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide
SMILESCc1cc(C)n(CC(=O)NNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)n1
InChIInChI=1S/C21H21F3N6O3/c1-11-8-12(2)29(27-11)10-17(31)25-26-20(33)19(32)18-13(3)28-30(14(18)4)16-7-5-6-15(9-16)21(22,23)24/h5-9H,10H2,1-4H3,(H,25,31)(H,26,33)
InChIKeyBHORVFCNTIONQV-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.35
Rot. Bonds5

About N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide

N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide (PubChem CID 51558538) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide
PubChem CID51558538
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC NameN'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide
SMILESCc1cc(C)n(CC(=O)NNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)n1
InChIInChI=1S/C21H21F3N6O3/c1-11-8-12(2)29(27-11)10-17(31)25-26-20(33)19(32)18-13(3)28-30(14(18)4)16-7-5-6-15(9-16)21(22,23)24/h5-9H,10H2,1-4H3,(H,25,31)(H,26,33)
InChIKeyBHORVFCNTIONQV-UHFFFAOYSA-N
XLogP2.35
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_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'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide?
The IUPAC name of N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide (CID 51558538) is N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide.
What is the SMILES notation for N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide?
The canonical SMILES for N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide is Cc1cc(C)n(CC(=O)NNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)n1.
What is the InChIKey of N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide?
The InChIKey is BHORVFCNTIONQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-11-8-12(2)29(27-11)10-17(31)25-26-20(33)19(32)18-13(3)28-30(14(18)4)16-7-5-6-15(9-16)21(22,23)24/h5-9H,10H2,1-4H3,(H,25,31)(H,26,33).
What are the key properties of N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide?
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide has a molecular weight of 462.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide is sourced from PubChem (CID 51558538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).