2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid

C22H20F2N4O5 — CID 71087967

IUPAC2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid
SMILESO=C(Nc1ccc(C2CN(C(=O)O)CCO2)cc1)c1ccn(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C22H20F2N4O5/c23-21(24)33-17-7-5-16(6-8-17)28-10-9-18(26-28)20(29)25-15-3-1-14(2-4-15)19-13-27(22(30)31)11-12-32-19/h1-10,19,21H,11-13H2,(H,25,29)(H,30,31)
InChIKeyTYAZKTOVNCOWTF-UHFFFAOYSA-N
MW458.42 g/mol
LogP3.78
Rot. Bonds6

About 2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid

2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid (PubChem CID 71087967) has the molecular formula C22H20F2N4O5 and a molecular weight of 458.42 g/mol. Its IUPAC name is 2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid
PubChem CID71087967
Molecular FormulaC22H20F2N4O5
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid
SMILESO=C(Nc1ccc(C2CN(C(=O)O)CCO2)cc1)c1ccn(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C22H20F2N4O5/c23-21(24)33-17-7-5-16(6-8-17)28-10-9-18(26-28)20(29)25-15-3-1-14(2-4-15)19-13-27(22(30)31)11-12-32-19/h1-10,19,21H,11-13H2,(H,25,29)(H,30,31)
InChIKeyTYAZKTOVNCOWTF-UHFFFAOYSA-N
XLogP3.78
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-1-phenylpyrazole-3-carboxamide
CID 47028819
2-[4-[[1-(3-chloropyrazin-2-yl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid
CID 89262375
(2S)-2-[3-cyano-4-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid
CID 71086783
1-(4-fluorophenyl)-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide;hydrochloride
CID 71087883
1-[2-[4-(difluoromethoxy)phenyl]morpholin-4-yl]-2-hydroxyethanone
CID 136545989
1-[4-(difluoromethoxy)phenyl]-N-(4-morpholin-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 90047267
1-(4-cyanophenyl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-3-carboxamide
CID 71087915
(2S)-2-[4-[(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]morpholine-4-carboxylic acid
CID 130429737
2-[4-[(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)amino]phenyl]morpholine-4-carboxylic acid
CID 170722933
2-(4-aminophenyl)morpholine-4-carboxylic acid
CID 66705901
2-[4-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]morpholine-4-carboxylic acid
CID 88937603
tert-butyl 2-[4-[[1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate
CID 90048132

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid?
The IUPAC name of 2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid (CID 71087967) is 2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid?
The canonical SMILES for 2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid is O=C(Nc1ccc(C2CN(C(=O)O)CCO2)cc1)c1ccn(-c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid?
The InChIKey is TYAZKTOVNCOWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5/c23-21(24)33-17-7-5-16(6-8-17)28-10-9-18(26-28)20(29)25-15-3-1-14(2-4-15)19-13-27(22(30)31)11-12-32-19/h1-10,19,21H,11-13H2,(H,25,29)(H,30,31).
What are the key properties of 2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid?
2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid has a molecular weight of 458.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[4-(difluoromethoxy)phenyl]pyrazole-3-carbonyl]amino]phenyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 71087967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).