2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid

C18H13N5O2S — CID 59179309

IUPAC2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1cncnc1
InChIInChI=1S/C18H13N5O2S/c1-11-15(12-5-3-2-4-6-12)22-23(16(11)13-7-19-10-20-8-13)18-21-14(9-26-18)17(24)25/h2-10H,1H3,(H,24,25)
InChIKeyXQGSRBYRFSRHRR-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.46
Rot. Bonds4

About 2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid

2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 59179309) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID59179309
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1cncnc1
InChIInChI=1S/C18H13N5O2S/c1-11-15(12-5-3-2-4-6-12)22-23(16(11)13-7-19-10-20-8-13)18-21-14(9-26-18)17(24)25/h2-10H,1H3,(H,24,25)
InChIKeyXQGSRBYRFSRHRR-UHFFFAOYSA-N
XLogP3.46
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid (CID 59179309) is 2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid is Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1cncnc1.
What is the InChIKey of 2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is XQGSRBYRFSRHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c1-11-15(12-5-3-2-4-6-12)22-23(16(11)13-7-19-10-20-8-13)18-21-14(9-26-18)17(24)25/h2-10H,1H3,(H,24,25).
What are the key properties of 2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 363.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-phenyl-5-pyrimidin-5-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).