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

C21H18ClF2N3O4 — CID 56944704

IUPAC4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18ClF2N3O4/c1-11(12-6-8-13(9-7-12)21(29)30)25-19(28)16-17(18(23)24)26-27(2)20(16)31-15-5-3-4-14(22)10-15/h3-11,18H,1-2H3,(H,25,28)(H,29,30)/t11-/m0/s1
InChIKeyVBCVSWOEMPKQKD-NSHDSACASA-N
MW449.84 g/mol
LogP4.99
Rot. Bonds7

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

4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 56944704) has the molecular formula C21H18ClF2N3O4 and a molecular weight of 449.84 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID56944704
Molecular FormulaC21H18ClF2N3O4
Molecular Weight449.84 g/mol
Exact Mass449.10
IUPAC Name4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18ClF2N3O4/c1-11(12-6-8-13(9-7-12)21(29)30)25-19(28)16-17(18(23)24)26-27(2)20(16)31-15-5-3-4-14(22)10-15/h3-11,18H,1-2H3,(H,25,28)(H,29,30)/t11-/m0/s1
InChIKeyVBCVSWOEMPKQKD-NSHDSACASA-N
XLogP4.99
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 56944704) is 4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(Cl)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is VBCVSWOEMPKQKD-NSHDSACASA-N. The full InChI is InChI=1S/C21H18ClF2N3O4/c1-11(12-6-8-13(9-7-12)21(29)30)25-19(28)16-17(18(23)24)26-27(2)20(16)31-15-5-3-4-14(22)10-15/h3-11,18H,1-2H3,(H,25,28)(H,29,30)/t11-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 449.84 g/mol, XLogP of 4.99, 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-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 56944704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).