ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C18H21F3N4O3 — CID 119732809

IUPACethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)CCCNC)c2)c1C(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c1-3-28-17(27)14-11-23-25(16(14)18(19,20)21)13-7-4-6-12(10-13)24-15(26)8-5-9-22-2/h4,6-7,10-11,22H,3,5,8-9H2,1-2H3,(H,24,26)
InChIKeyQAIBBCIVIIHAQQ-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.01
Rot. Bonds8

About ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 119732809) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID119732809
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Nameethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)CCCNC)c2)c1C(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c1-3-28-17(27)14-11-23-25(16(14)18(19,20)21)13-7-4-6-12(10-13)24-15(26)8-5-9-22-2/h4,6-7,10-11,22H,3,5,8-9H2,1-2H3,(H,24,26)
InChIKeyQAIBBCIVIIHAQQ-UHFFFAOYSA-N
XLogP3.01
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-[(1-methylpyrazole-4-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 34704453
ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
CID 119294307
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074489
ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119692734
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55624747
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 119732428
ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119731837
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 119732809) is ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(NC(=O)CCCNC)c2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is QAIBBCIVIIHAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-3-28-17(27)14-11-23-25(16(14)18(19,20)21)13-7-4-6-12(10-13)24-15(26)8-5-9-22-2/h4,6-7,10-11,22H,3,5,8-9H2,1-2H3,(H,24,26).
What are the key properties of ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-(methylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 119732809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).