4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole

C19H12ClFN6S — CID 58095002

IUPAC4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESCc1nn2ccccc2c1-c1nc(-c2c(F)cccc2Cl)c(-c2ncn[nH]2)s1
InChIInChI=1S/C19H12ClFN6S/c1-10-14(13-7-2-3-8-27(13)26-10)19-24-16(15-11(20)5-4-6-12(15)21)17(28-19)18-22-9-23-25-18/h2-9H,1H3,(H,22,23,25)
InChIKeyKMZRAHWWRZIZIH-UHFFFAOYSA-N
MW410.87 g/mol
LogP5.01
Rot. Bonds3

About 4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole

4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (PubChem CID 58095002) has the molecular formula C19H12ClFN6S and a molecular weight of 410.87 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
PubChem CID58095002
Molecular FormulaC19H12ClFN6S
Molecular Weight410.87 g/mol
Exact Mass410.05
IUPAC Name4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole
SMILESCc1nn2ccccc2c1-c1nc(-c2c(F)cccc2Cl)c(-c2ncn[nH]2)s1
InChIInChI=1S/C19H12ClFN6S/c1-10-14(13-7-2-3-8-27(13)26-10)19-24-16(15-11(20)5-4-6-12(15)21)17(28-19)18-22-9-23-25-18/h2-9H,1H3,(H,22,23,25)
InChIKeyKMZRAHWWRZIZIH-UHFFFAOYSA-N
XLogP5.01
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.87
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole (CID 58095002) is 4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is Cc1nn2ccccc2c1-c1nc(-c2c(F)cccc2Cl)c(-c2ncn[nH]2)s1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
The InChIKey is KMZRAHWWRZIZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN6S/c1-10-14(13-7-2-3-8-27(13)26-10)19-24-16(15-11(20)5-4-6-12(15)21)17(28-19)18-22-9-23-25-18/h2-9H,1H3,(H,22,23,25).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole?
4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole has a molecular weight of 410.87 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-5-(1H-1,2,4-triazol-5-yl)-1,3-thiazole is sourced from PubChem (CID 58095002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).