butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C9H11F3N2O2 — CID 141301125

IUPACbutyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCCCOC(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-3-4-16-8(15)6-5-13-14-7(6)9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyLRNSVJFGUBDHPV-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.39
Rot. Bonds4

About butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 141301125) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID141301125
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Namebutyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCCCOC(=O)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-3-4-16-8(15)6-5-13-14-7(6)9(10,11)12/h5H,2-4H2,1H3,(H,13,14)
InChIKeyLRNSVJFGUBDHPV-UHFFFAOYSA-N
XLogP2.39
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate
CID 145046879
2-(methylamino)-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanone
CID 96862308
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 112725076
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
1-O-nonyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736740
1-O-hexadecyl 2-O-(2,2,2-trifluoroethyl) benzene-1,2-dicarboxylate
CID 91736733
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
butyl 2-amino-3-fluorobenzoate
CID 80502132
dioctyl benzene-1,2-dicarboxylate;2H-triazole
CID 174937064

Frequently Asked Questions

What is the IUPAC name of butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 141301125) is butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is CCCCOC(=O)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is LRNSVJFGUBDHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-3-4-16-8(15)6-5-13-14-7(6)9(10,11)12/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 141301125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).