2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid

C23H20Cl2F3N3O4 — CID 164549874

IUPAC2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid
SMILESCC(C)c1c(C(=O)Nc2cc(CC(=O)O)c(Cl)c(Cl)c2F)cnn1CCOc1ccc(F)cc1F
InChIInChI=1S/C23H20Cl2F3N3O4/c1-11(2)22-14(10-29-31(22)5-6-35-17-4-3-13(26)9-15(17)27)23(34)30-16-7-12(8-18(32)33)19(24)20(25)21(16)28/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyPSJHYHOHQSWTFL-UHFFFAOYSA-N
MW530.33 g/mol
LogP5.69
Rot. Bonds9

About 2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid

2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid (PubChem CID 164549874) has the molecular formula C23H20Cl2F3N3O4 and a molecular weight of 530.33 g/mol. Its IUPAC name is 2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid
PubChem CID164549874
Molecular FormulaC23H20Cl2F3N3O4
Molecular Weight530.33 g/mol
Exact Mass529.08
IUPAC Name2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid
SMILESCC(C)c1c(C(=O)Nc2cc(CC(=O)O)c(Cl)c(Cl)c2F)cnn1CCOc1ccc(F)cc1F
InChIInChI=1S/C23H20Cl2F3N3O4/c1-11(2)22-14(10-29-31(22)5-6-35-17-4-3-13(26)9-15(17)27)23(34)30-16-7-12(8-18(32)33)19(24)20(25)21(16)28/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyPSJHYHOHQSWTFL-UHFFFAOYSA-N
XLogP5.69
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.33
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid
CID 167133125
1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid
CID 164549684
methyl 2-[5-[[1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetate
CID 164549704
1-(3-chlorophenyl)-N-(2,4-difluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55576681
2-[5-[[1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-2-propan-2-ylpyrrole-3-carbonyl]amino]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]acetic acid
CID 164549721
1-benzyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 177251200
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
N-(2,5-difluorophenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 1225270
2-[(2,4-difluorophenoxy)methyl]-N-(1-methylpyrazol-3-yl)benzamide
CID 4774851
propan-2-yl 4-[[2-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19585960
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperazin-1-ylethoxy)phenyl]-2,4-difluorobenzamide
CID 66928274
4-[[2-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-3-carboxamide
CID 4774859

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid (CID 164549874) is 2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid is CC(C)c1c(C(=O)Nc2cc(CC(=O)O)c(Cl)c(Cl)c2F)cnn1CCOc1ccc(F)cc1F.
What is the InChIKey of 2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid?
The InChIKey is PSJHYHOHQSWTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O4/c1-11(2)22-14(10-29-31(22)5-6-35-17-4-3-13(26)9-15(17)27)23(34)30-16-7-12(8-18(32)33)19(24)20(25)21(16)28/h3-4,7,9-11H,5-6,8H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid?
2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid has a molecular weight of 530.33 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-5-[[1-[2-(2,4-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carbonyl]amino]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 164549874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).