5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid

C13H13N3O2S — CID 89175248

IUPAC5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid
SMILESC=Cc1[nH]nc(N)c1/C=C(\C)c1ccc(C(=O)O)s1
InChIInChI=1S/C13H13N3O2S/c1-3-9-8(12(14)16-15-9)6-7(2)10-4-5-11(19-10)13(17)18/h3-6H,1H2,2H3,(H,17,18)(H3,14,15,16)/b7-6+
InChIKeyUATFZDYMOKMIOY-VOTSOKGWSA-N
MW275.33 g/mol
LogP2.96
Rot. Bonds4

About 5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid

5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid (PubChem CID 89175248) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid
PubChem CID89175248
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid
SMILESC=Cc1[nH]nc(N)c1/C=C(\C)c1ccc(C(=O)O)s1
InChIInChI=1S/C13H13N3O2S/c1-3-9-8(12(14)16-15-9)6-7(2)10-4-5-11(19-10)13(17)18/h3-6H,1H2,2H3,(H,17,18)(H3,14,15,16)/b7-6+
InChIKeyUATFZDYMOKMIOY-VOTSOKGWSA-N
XLogP2.96
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid (CID 89175248) is 5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid is C=Cc1[nH]nc(N)c1/C=C(\C)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid?
The InChIKey is UATFZDYMOKMIOY-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-3-9-8(12(14)16-15-9)6-7(2)10-4-5-11(19-10)13(17)18/h3-6H,1H2,2H3,(H,17,18)(H3,14,15,16)/b7-6+.
What are the key properties of 5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid?
5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(3-amino-5-ethenyl-1H-pyrazol-4-yl)prop-1-en-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 89175248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).