2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide

C16H18ClF3N4O — CID 2744583

IUPAC2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide
SMILESCc1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(C(C)(C)C)n1
InChIInChI=1S/C16H18ClF3N4O/c1-9-7-13(24(23-9)15(2,3)4)14(25)22-21-12-8-10(16(18,19)20)5-6-11(12)17/h5-8,21H,1-4H3,(H,22,25)
InChIKeyHOMXQZQJXYUJPT-UHFFFAOYSA-N
MW374.79 g/mol
LogP4.38
Rot. Bonds3

About 2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide

2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide (PubChem CID 2744583) has the molecular formula C16H18ClF3N4O and a molecular weight of 374.79 g/mol. Its IUPAC name is 2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide.

Molecular Properties

Compound Name2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide
PubChem CID2744583
Molecular FormulaC16H18ClF3N4O
Molecular Weight374.79 g/mol
Exact Mass374.11
IUPAC Name2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide
SMILESCc1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(C(C)(C)C)n1
InChIInChI=1S/C16H18ClF3N4O/c1-9-7-13(24(23-9)15(2,3)4)14(25)22-21-12-8-10(16(18,19)20)5-6-11(12)17/h5-8,21H,1-4H3,(H,22,25)
InChIKeyHOMXQZQJXYUJPT-UHFFFAOYSA-N
XLogP4.38
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 54.38
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 2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide?
The IUPAC name of 2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide (CID 2744583) is 2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide.
What is the SMILES notation for 2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide?
The canonical SMILES for 2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide is Cc1cc(C(=O)NNc2cc(C(F)(F)F)ccc2Cl)n(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide?
The InChIKey is HOMXQZQJXYUJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O/c1-9-7-13(24(23-9)15(2,3)4)14(25)22-21-12-8-10(16(18,19)20)5-6-11(12)17/h5-8,21H,1-4H3,(H,22,25).
What are the key properties of 2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide?
2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide has a molecular weight of 374.79 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbohydrazide is sourced from PubChem (CID 2744583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).