1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid

C20H14Cl2F2N2O4 — CID 69164879

IUPAC1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCC1(C)Oc2cc(OC(F)F)ccc2-c2c1c(C(=O)O)nn2-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H14Cl2F2N2O4/c1-20(2)15-16(18(27)28)25-26(13-6-3-9(21)7-12(13)22)17(15)11-5-4-10(29-19(23)24)8-14(11)30-20/h3-8,19H,1-2H3,(H,27,28)
InChIKeyDBTSUAPDXKKHHC-UHFFFAOYSA-N
MW455.24 g/mol
LogP5.77
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid

1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 69164879) has the molecular formula C20H14Cl2F2N2O4 and a molecular weight of 455.24 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID69164879
Molecular FormulaC20H14Cl2F2N2O4
Molecular Weight455.24 g/mol
Exact Mass454.03
IUPAC Name1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCC1(C)Oc2cc(OC(F)F)ccc2-c2c1c(C(=O)O)nn2-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H14Cl2F2N2O4/c1-20(2)15-16(18(27)28)25-26(13-6-3-9(21)7-12(13)22)17(15)11-5-4-10(29-19(23)24)8-14(11)30-20/h3-8,19H,1-2H3,(H,27,28)
InChIKeyDBTSUAPDXKKHHC-UHFFFAOYSA-N
XLogP5.77
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.24
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid (CID 69164879) is 1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid is CC1(C)Oc2cc(OC(F)F)ccc2-c2c1c(C(=O)O)nn2-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is DBTSUAPDXKKHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F2N2O4/c1-20(2)15-16(18(27)28)25-26(13-6-3-9(21)7-12(13)22)17(15)11-5-4-10(29-19(23)24)8-14(11)30-20/h3-8,19H,1-2H3,(H,27,28).
What are the key properties of 1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid?
1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 455.24 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-7-(difluoromethoxy)-4,4-dimethylchromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 69164879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).