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

C22H18ClF2N3O4 — CID 56943640

IUPAC4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCn1nc(C(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF2N3O4/c1-28-20(32-15-8-6-14(23)7-9-15)16(17(27-28)18(24)25)19(29)26-22(10-11-22)13-4-2-12(3-5-13)21(30)31/h2-9,18H,10-11H2,1H3,(H,26,29)(H,30,31)
InChIKeyWVNYBDUJWUSHPY-UHFFFAOYSA-N
MW461.85 g/mol
LogP4.92
Rot. Bonds7

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

4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 56943640) has the molecular formula C22H18ClF2N3O4 and a molecular weight of 461.85 g/mol. Its IUPAC name is 4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
PubChem CID56943640
Molecular FormulaC22H18ClF2N3O4
Molecular Weight461.85 g/mol
Exact Mass461.10
IUPAC Name4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid
SMILESCn1nc(C(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF2N3O4/c1-28-20(32-15-8-6-14(23)7-9-15)16(17(27-28)18(24)25)19(29)26-22(10-11-22)13-4-2-12(3-5-13)21(30)31/h2-9,18H,10-11H2,1H3,(H,26,29)(H,30,31)
InChIKeyWVNYBDUJWUSHPY-UHFFFAOYSA-N
XLogP4.92
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid (CID 56943640) is 4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid is Cn1nc(C(F)F)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Oc1ccc(Cl)cc1.
What is the InChIKey of 4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
The InChIKey is WVNYBDUJWUSHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O4/c1-28-20(32-15-8-6-14(23)7-9-15)16(17(27-28)18(24)25)19(29)26-22(10-11-22)13-4-2-12(3-5-13)21(30)31/h2-9,18H,10-11H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid?
4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 461.85 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 56943640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).