4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid

C19H12ClN5O3S — CID 46184123

IUPAC4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O)c1cnccn1
InChIInChI=1S/C19H12ClN5O3S/c20-12-1-3-13(4-2-12)25-9-11(7-23-25)14-10-29-18(16(14)19(27)28)24-17(26)15-8-21-5-6-22-15/h1-10H,(H,24,26)(H,27,28)
InChIKeyMMTAHHMSVCIPQT-UHFFFAOYSA-N
MW425.86 g/mol
LogP3.99
Rot. Bonds5

About 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid

4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 46184123) has the molecular formula C19H12ClN5O3S and a molecular weight of 425.86 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
PubChem CID46184123
Molecular FormulaC19H12ClN5O3S
Molecular Weight425.86 g/mol
Exact Mass425.03
IUPAC Name4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O)c1cnccn1
InChIInChI=1S/C19H12ClN5O3S/c20-12-1-3-13(4-2-12)25-9-11(7-23-25)14-10-29-18(16(14)19(27)28)24-17(26)15-8-21-5-6-22-15/h1-10H,(H,24,26)(H,27,28)
InChIKeyMMTAHHMSVCIPQT-UHFFFAOYSA-N
XLogP3.99
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid (CID 46184123) is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O)c1cnccn1.
What is the InChIKey of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is MMTAHHMSVCIPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3S/c20-12-1-3-13(4-2-12)25-9-11(7-23-25)14-10-29-18(16(14)19(27)28)24-17(26)15-8-21-5-6-22-15/h1-10H,(H,24,26)(H,27,28).
What are the key properties of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid?
4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 425.86 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 46184123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).