1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid

C14H8Cl2N2O3 — CID 29269124

IUPAC1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccco2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H8Cl2N2O3/c15-9-4-3-8(6-10(9)16)18-12(13-2-1-5-21-13)7-11(17-18)14(19)20/h1-7H,(H,19,20)
InChIKeyLGAAHHVDDZKXGR-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.14
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid

1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid (PubChem CID 29269124) has the molecular formula C14H8Cl2N2O3 and a molecular weight of 323.14 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid
PubChem CID29269124
Molecular FormulaC14H8Cl2N2O3
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccco2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C14H8Cl2N2O3/c15-9-4-3-8(6-10(9)16)18-12(13-2-1-5-21-13)7-11(17-18)14(19)20/h1-7H,(H,19,20)
InChIKeyLGAAHHVDDZKXGR-UHFFFAOYSA-N
XLogP4.14
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid (CID 29269124) is 1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccco2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is LGAAHHVDDZKXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O3/c15-9-4-3-8(6-10(9)16)18-12(13-2-1-5-21-13)7-11(17-18)14(19)20/h1-7H,(H,19,20).
What are the key properties of 1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid?
1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 323.14 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-(furan-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 29269124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).