4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid

C20H19F2N5O2S — CID 154690868

IUPAC4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nn(C(C)C)c(C)c1-c1cnn2ccc(-c3nc(C(F)F)c(C(=O)O)s3)cc12
InChIInChI=1S/C20H19F2N5O2S/c1-9(2)27-11(4)15(10(3)25-27)13-8-23-26-6-5-12(7-14(13)26)19-24-16(18(21)22)17(30-19)20(28)29/h5-9,18H,1-4H3,(H,28,29)
InChIKeyXEKNTJWGUXFRKE-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.15
Rot. Bonds5

About 4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid

4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 154690868) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID154690868
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nn(C(C)C)c(C)c1-c1cnn2ccc(-c3nc(C(F)F)c(C(=O)O)s3)cc12
InChIInChI=1S/C20H19F2N5O2S/c1-9(2)27-11(4)15(10(3)25-27)13-8-23-26-6-5-12(7-14(13)26)19-24-16(18(21)22)17(30-19)20(28)29/h5-9,18H,1-4H3,(H,28,29)
InChIKeyXEKNTJWGUXFRKE-UHFFFAOYSA-N
XLogP5.15
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid (CID 154690868) is 4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid is Cc1nn(C(C)C)c(C)c1-c1cnn2ccc(-c3nc(C(F)F)c(C(=O)O)s3)cc12.
What is the InChIKey of 4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XEKNTJWGUXFRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c1-9(2)27-11(4)15(10(3)25-27)13-8-23-26-6-5-12(7-14(13)26)19-24-16(18(21)22)17(30-19)20(28)29/h5-9,18H,1-4H3,(H,28,29).
What are the key properties of 4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid?
4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-[3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-5-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 154690868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).