5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid

C19H11Cl2N3O2S — CID 58784635

IUPAC5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C19H11Cl2N3O2S/c20-13-4-3-12(8-14(13)21)24-16(17-5-6-18(27-17)19(25)26)9-15(23-24)11-2-1-7-22-10-11/h1-10H,(H,25,26)
InChIKeyPJOTYRIAZFICKQ-UHFFFAOYSA-N
MW416.29 g/mol
LogP5.67
Rot. Bonds4

About 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid

5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid (PubChem CID 58784635) has the molecular formula C19H11Cl2N3O2S and a molecular weight of 416.29 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid
PubChem CID58784635
Molecular FormulaC19H11Cl2N3O2S
Molecular Weight416.29 g/mol
Exact Mass414.99
IUPAC Name5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C19H11Cl2N3O2S/c20-13-4-3-12(8-14(13)21)24-16(17-5-6-18(27-17)19(25)26)9-15(23-24)11-2-1-7-22-10-11/h1-10H,(H,25,26)
InChIKeyPJOTYRIAZFICKQ-UHFFFAOYSA-N
XLogP5.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.29
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid (CID 58784635) is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2cc(-c3cccnc3)nn2-c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid?
The InChIKey is PJOTYRIAZFICKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2N3O2S/c20-13-4-3-12(8-14(13)21)24-16(17-5-6-18(27-17)19(25)26)9-15(23-24)11-2-1-7-22-10-11/h1-10H,(H,25,26).
What are the key properties of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid?
5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid has a molecular weight of 416.29 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58784635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).