N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide

C13H11F3N4O2 — CID 1488096

IUPACN'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCn1cc(C(=O)NNC(=O)c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4O2/c1-20-7-9(10(19-20)13(14,15)16)12(22)18-17-11(21)8-5-3-2-4-6-8/h2-7H,1H3,(H,17,21)(H,18,22)
InChIKeyKBNVDFUUSPCTQI-UHFFFAOYSA-N
MW312.25 g/mol
LogP1.51
Rot. Bonds2

About N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide

N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide (PubChem CID 1488096) has the molecular formula C13H11F3N4O2 and a molecular weight of 312.25 g/mol. Its IUPAC name is N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
PubChem CID1488096
Molecular FormulaC13H11F3N4O2
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC NameN'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
SMILESCn1cc(C(=O)NNC(=O)c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4O2/c1-20-7-9(10(19-20)13(14,15)16)12(22)18-17-11(21)8-5-3-2-4-6-8/h2-7H,1H3,(H,17,21)(H,18,22)
InChIKeyKBNVDFUUSPCTQI-UHFFFAOYSA-N
XLogP1.51
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.51
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 N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
The IUPAC name of N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide (CID 1488096) is N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide.
What is the SMILES notation for N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
The canonical SMILES for N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide is Cn1cc(C(=O)NNC(=O)c2ccccc2)c(C(F)(F)F)n1.
What is the InChIKey of N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
The InChIKey is KBNVDFUUSPCTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O2/c1-20-7-9(10(19-20)13(14,15)16)12(22)18-17-11(21)8-5-3-2-4-6-8/h2-7H,1H3,(H,17,21)(H,18,22).
What are the key properties of N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide?
N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide has a molecular weight of 312.25 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide is sourced from PubChem (CID 1488096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).