5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

C12H9ClF2N2O3 — CID 66825870

IUPAC5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1nc(C(F)F)c(C(=O)O)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClF2N2O3/c1-17-11(20-7-4-2-6(13)3-5-7)8(12(18)19)9(16-17)10(14)15/h2-5,10H,1H3,(H,18,19)
InChIKeyYVMRWDBFRHLFBX-UHFFFAOYSA-N
MW302.66 g/mol
LogP3.50
Rot. Bonds4

About 5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 66825870) has the molecular formula C12H9ClF2N2O3 and a molecular weight of 302.66 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID66825870
Molecular FormulaC12H9ClF2N2O3
Molecular Weight302.66 g/mol
Exact Mass302.03
IUPAC Name5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1nc(C(F)F)c(C(=O)O)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C12H9ClF2N2O3/c1-17-11(20-7-4-2-6(13)3-5-7)8(12(18)19)9(16-17)10(14)15/h2-5,10H,1H3,(H,18,19)
InChIKeyYVMRWDBFRHLFBX-UHFFFAOYSA-N
XLogP3.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.66
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid (CID 66825870) is 5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid is Cn1nc(C(F)F)c(C(=O)O)c1Oc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is YVMRWDBFRHLFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O3/c1-17-11(20-7-4-2-6(13)3-5-7)8(12(18)19)9(16-17)10(14)15/h2-5,10H,1H3,(H,18,19).
What are the key properties of 5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 302.66 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 66825870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).