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

C21H18ClF3N4O2 — CID 55702587

IUPAC4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N4O2/c1-12-18(11-19(30)26-27-20(31)14-6-8-16(22)9-7-14)13(2)29(28-12)17-5-3-4-15(10-17)21(23,24)25/h3-10H,11H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyDKHVINZZEZSTHG-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.17
Rot. Bonds4

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

4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide (PubChem CID 55702587) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide
PubChem CID55702587
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N4O2/c1-12-18(11-19(30)26-27-20(31)14-6-8-16(22)9-7-14)13(2)29(28-12)17-5-3-4-15(10-17)21(23,24)25/h3-10H,11H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyDKHVINZZEZSTHG-UHFFFAOYSA-N
XLogP4.17
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide (CID 55702587) is 4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide is Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide?
The InChIKey is DKHVINZZEZSTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-12-18(11-19(30)26-27-20(31)14-6-8-16(22)9-7-14)13(2)29(28-12)17-5-3-4-15(10-17)21(23,24)25/h3-10H,11H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide?
4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide has a molecular weight of 450.85 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]benzohydrazide is sourced from PubChem (CID 55702587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).