4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid

C9H7F2N3O2S — CID 90382990

IUPAC4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2nc(C(F)F)cs2)c1C(=O)O
InChIInChI=1S/C9H7F2N3O2S/c1-14-6(9(15)16)4(2-12-14)8-13-5(3-17-8)7(10)11/h2-3,7H,1H3,(H,15,16)
InChIKeyMHPNPNHNJUGNLD-UHFFFAOYSA-N
MW259.24 g/mol
LogP2.18
Rot. Bonds3

About 4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid

4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 90382990) has the molecular formula C9H7F2N3O2S and a molecular weight of 259.24 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid
PubChem CID90382990
Molecular FormulaC9H7F2N3O2S
Molecular Weight259.24 g/mol
Exact Mass259.02
IUPAC Name4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(-c2nc(C(F)F)cs2)c1C(=O)O
InChIInChI=1S/C9H7F2N3O2S/c1-14-6(9(15)16)4(2-12-14)8-13-5(3-17-8)7(10)11/h2-3,7H,1H3,(H,15,16)
InChIKeyMHPNPNHNJUGNLD-UHFFFAOYSA-N
XLogP2.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid (CID 90382990) is 4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(-c2nc(C(F)F)cs2)c1C(=O)O.
What is the InChIKey of 4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is MHPNPNHNJUGNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3O2S/c1-14-6(9(15)16)4(2-12-14)8-13-5(3-17-8)7(10)11/h2-3,7H,1H3,(H,15,16).
What are the key properties of 4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid?
4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 259.24 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 90382990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).