6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid

C15H12N4O2S — CID 167852755

IUPAC6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid
SMILESCn1cc(-c2ccc(/C=C/c3cc(C(=O)O)ncn3)s2)cn1
InChIInChI=1S/C15H12N4O2S/c1-19-8-10(7-18-19)14-5-4-12(22-14)3-2-11-6-13(15(20)21)17-9-16-11/h2-9H,1H3,(H,20,21)/b3-2+
InChIKeyFLFAOKAPOJXWEC-NSCUHMNNSA-N
MW312.35 g/mol
LogP2.81
Rot. Bonds4

About 6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid

6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid (PubChem CID 167852755) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid
PubChem CID167852755
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid
SMILESCn1cc(-c2ccc(/C=C/c3cc(C(=O)O)ncn3)s2)cn1
InChIInChI=1S/C15H12N4O2S/c1-19-8-10(7-18-19)14-5-4-12(22-14)3-2-11-6-13(15(20)21)17-9-16-11/h2-9H,1H3,(H,20,21)/b3-2+
InChIKeyFLFAOKAPOJXWEC-NSCUHMNNSA-N
XLogP2.81
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3-Methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600809
6-(4-Methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600810
6-(5-Methylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600936
6-(5-Acetylthiophen-2-yl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600938
7-Thiophen-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 49830805
7-(Thiophen-2-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 6485368
methyl 1-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrazole-3-carboxylate
CID 22427682
1-(propan-2-yl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 4914505
1-ethyl-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 16227451
6-(5-methylthiophen-2-yl)-1-(propan-2-yl)-1H-pyrazolo(3,4-b)pyridine-4-carboxylic acid
CID 16227479
6-methyl-1-[(thiophen-2-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 17476063
Ethyl 2-pyrazol-1-yl-5-(thiophene-2-carbonyl)pyrimidine-4-carboxylate
CID 135077282

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid (CID 167852755) is 6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid is Cn1cc(-c2ccc(/C=C/c3cc(C(=O)O)ncn3)s2)cn1.
What is the InChIKey of 6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid?
The InChIKey is FLFAOKAPOJXWEC-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-19-8-10(7-18-19)14-5-4-12(22-14)3-2-11-6-13(15(20)21)17-9-16-11/h2-9H,1H3,(H,20,21)/b3-2+.
What are the key properties of 6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid?
6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]ethenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 167852755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).