4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

C22H20ClF2N3O4 — CID 162565796

IUPAC4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1ccc(Oc2c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c(C(F)F)nn2C)cc1Cl
InChIInChI=1S/C22H20ClF2N3O4/c1-11-4-9-15(10-16(11)23)32-21-17(18(19(24)25)27-28(21)3)20(29)26-12(2)13-5-7-14(8-6-13)22(30)31/h4-10,12,19H,1-3H3,(H,26,29)(H,30,31)/t12-/m0/s1
InChIKeyKEUKLKRFGGUCBB-LBPRGKRZSA-N
MW463.87 g/mol
LogP5.30
Rot. Bonds7

About 4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 162565796) has the molecular formula C22H20ClF2N3O4 and a molecular weight of 463.87 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID162565796
Molecular FormulaC22H20ClF2N3O4
Molecular Weight463.87 g/mol
Exact Mass463.11
IUPAC Name4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1ccc(Oc2c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c(C(F)F)nn2C)cc1Cl
InChIInChI=1S/C22H20ClF2N3O4/c1-11-4-9-15(10-16(11)23)32-21-17(18(19(24)25)27-28(21)3)20(29)26-12(2)13-5-7-14(8-6-13)22(30)31/h4-10,12,19H,1-3H3,(H,26,29)(H,30,31)/t12-/m0/s1
InChIKeyKEUKLKRFGGUCBB-LBPRGKRZSA-N
XLogP5.30
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.87
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-(3,4,5-trifluorophenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 166593268
4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297361
4-[1-[[5-(3-acetylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167297342
4-[1-[[5-chloro-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175202761
4-[1-[[5-(3-acetyl-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175213545
4-[1-[[5-(3-bromo-4-fluorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175199926
methyl 4-[1-[[3-(difluoromethyl)-1-methyl-5-(3-phenylphenoxy)pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 167297298
methyl 4-[(1S)-1-[[5-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845991
methyl 4-[(1S)-1-[[5-[4-(1,1-difluoroethyl)phenoxy]-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156846002
methyl 4-[(1S)-1-[[3-(difluoromethyl)-5-(4-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoate
CID 156845980
4-[1-[[3-(difluoromethyl)-5-(3-ethylphenoxy)-1-methylpyrazole-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 175208922
3-(difluoromethyl)-5-[3-(1-fluoroethyl)phenoxy]-N-[(1S)-1-(4-formylphenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 167297303

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 162565796) is 4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1ccc(Oc2c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c(C(F)F)nn2C)cc1Cl.
What is the InChIKey of 4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is KEUKLKRFGGUCBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20ClF2N3O4/c1-11-4-9-15(10-16(11)23)32-21-17(18(19(24)25)27-28(21)3)20(29)26-12(2)13-5-7-14(8-6-13)22(30)31/h4-10,12,19H,1-3H3,(H,26,29)(H,30,31)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 463.87 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(3-chloro-4-methylphenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 162565796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).