5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride

C15H14ClF3N2O2 — CID 88845100

IUPAC5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride
SMILESCCCCOc1cc(C(=O)Cl)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14ClF3N2O2/c1-2-3-7-23-13-9-12(14(16)22)20-21(13)11-6-4-5-10(8-11)15(17,18)19/h4-6,8-9H,2-3,7H2,1H3
InChIKeyXTNAPPZFRLQHHK-UHFFFAOYSA-N
MW346.74 g/mol
LogP4.45
Rot. Bonds6

About 5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride

5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride (PubChem CID 88845100) has the molecular formula C15H14ClF3N2O2 and a molecular weight of 346.74 g/mol. Its IUPAC name is 5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride
PubChem CID88845100
Molecular FormulaC15H14ClF3N2O2
Molecular Weight346.74 g/mol
Exact Mass346.07
IUPAC Name5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride
SMILESCCCCOc1cc(C(=O)Cl)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14ClF3N2O2/c1-2-3-7-23-13-9-12(14(16)22)20-21(13)11-6-4-5-10(8-11)15(17,18)19/h4-6,8-9H,2-3,7H2,1H3
InChIKeyXTNAPPZFRLQHHK-UHFFFAOYSA-N
XLogP4.45
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-5-pentoxy-1-phenylpyrazole-3-carboxamide
CID 3043183
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
N-(4-butoxyphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 3229501
ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 58345406
N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55674807
6-acetyl-3-oxo-2-[3-(trifluoromethyl)phenyl]pyridazine-4-carboxylic acid
CID 100785698
N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836209
N-ethyl-1-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 100819634
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
4-propoxy-N-[2-[3-(trifluoromethyl)phenyl]benzotriazol-5-yl]benzamide
CID 15998907
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
N-ethyl-5-methyl-N-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55513631

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride?
The IUPAC name of 5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride (CID 88845100) is 5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride.
What is the SMILES notation for 5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride?
The canonical SMILES for 5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride is CCCCOc1cc(C(=O)Cl)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride?
The InChIKey is XTNAPPZFRLQHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O2/c1-2-3-7-23-13-9-12(14(16)22)20-21(13)11-6-4-5-10(8-11)15(17,18)19/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride?
5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride has a molecular weight of 346.74 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl chloride is sourced from PubChem (CID 88845100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).