butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate

C21H20FN3O3 — CID 46920237

IUPACbutyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C21H20FN3O3/c1-2-3-12-28-21(27)15-6-10-17(11-7-15)23-20(26)19-13-18(24-25-19)14-4-8-16(22)9-5-14/h4-11,13H,2-3,12H2,1H3,(H,23,26)(H,24,25)
InChIKeyKMHURPQGSMTDQW-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.43
Rot. Bonds7

About butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate

butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate (PubChem CID 46920237) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
PubChem CID46920237
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Namebutyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C21H20FN3O3/c1-2-3-12-28-21(27)15-6-10-17(11-7-15)23-20(26)19-13-18(24-25-19)14-4-8-16(22)9-5-14/h4-11,13H,2-3,12H2,1H3,(H,23,26)(H,24,25)
InChIKeyKMHURPQGSMTDQW-UHFFFAOYSA-N
XLogP4.43
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
ethyl 3-[4-[(4-methylbenzoyl)amino]phenyl]-1H-pyrazole-5-carboxylate
CID 56675418
butyl 4-[(2,4-difluorobenzoyl)amino]benzoate
CID 7760837
butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
CID 16650910
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
3-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-1H-pyrazole-5-carboxamide
CID 45030519
N-(4-bromophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030503
butyl 4-(1H-indazole-3-carbonylamino)benzoate
CID 16866357
butyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 7926949
butyl 4-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]benzoate
CID 108802532
butyl 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoate
CID 7228837
butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate
CID 46859665

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate (CID 46920237) is butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1.
What is the InChIKey of butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate?
The InChIKey is KMHURPQGSMTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-2-3-12-28-21(27)15-6-10-17(11-7-15)23-20(26)19-13-18(24-25-19)14-4-8-16(22)9-5-14/h4-11,13H,2-3,12H2,1H3,(H,23,26)(H,24,25).
What are the key properties of butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate?
butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate has a molecular weight of 381.41 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 46920237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).