2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide

C6H6ClF3N4O — CID 19620187

IUPAC2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide
SMILESNNC(=O)Cn1cc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C6H6ClF3N4O/c7-3-1-14(2-4(15)12-11)13-5(3)6(8,9)10/h1H,2,11H2,(H,12,15)
InChIKeyBSOUSXSQCXSRMQ-UHFFFAOYSA-N
MW242.59 g/mol
LogP0.55
Rot. Bonds2

About 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide

2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide (PubChem CID 19620187) has the molecular formula C6H6ClF3N4O and a molecular weight of 242.59 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide
PubChem CID19620187
Molecular FormulaC6H6ClF3N4O
Molecular Weight242.59 g/mol
Exact Mass242.02
IUPAC Name2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide
SMILESNNC(=O)Cn1cc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C6H6ClF3N4O/c7-3-1-14(2-4(15)12-11)13-5(3)6(8,9)10/h1H,2,11H2,(H,12,15)
InChIKeyBSOUSXSQCXSRMQ-UHFFFAOYSA-N
XLogP0.55
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.59
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide (CID 19620187) is 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide is NNC(=O)Cn1cc(Cl)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide?
The InChIKey is BSOUSXSQCXSRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N4O/c7-3-1-14(2-4(15)12-11)13-5(3)6(8,9)10/h1H,2,11H2,(H,12,15).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide?
2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide has a molecular weight of 242.59 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide is sourced from PubChem (CID 19620187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).