(2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C21H17ClN4O2S — CID 2452874

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCc3csc(-c4ccccc4)n3)n2)n1
InChIInChI=1S/C21H17ClN4O2S/c1-13-10-14(2)26(25-13)18-9-8-17(22)19(24-18)21(27)28-11-16-12-29-20(23-16)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
InChIKeyJFCMQRCZXOUNIF-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.02
Rot. Bonds5

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 2452874) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
PubChem CID2452874
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)OCc3csc(-c4ccccc4)n3)n2)n1
InChIInChI=1S/C21H17ClN4O2S/c1-13-10-14(2)26(25-13)18-9-8-17(22)19(24-18)21(27)28-11-16-12-29-20(23-16)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
InChIKeyJFCMQRCZXOUNIF-UHFFFAOYSA-N
XLogP5.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 2452874) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCc3csc(-c4ccccc4)n3)n2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
The InChIKey is JFCMQRCZXOUNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-13-10-14(2)26(25-13)18-9-8-17(22)19(24-18)21(27)28-11-16-12-29-20(23-16)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 424.91 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 2452874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).