4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole

C8H6ClF2N3S — CID 170408837

IUPAC4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole
SMILESCc1sc(-c2cnn(C(F)F)c2)nc1Cl
InChIInChI=1S/C8H6ClF2N3S/c1-4-6(9)13-7(15-4)5-2-12-14(3-5)8(10)11/h2-3,8H,1H3
InChIKeyWVRHTUIWMGIXIZ-UHFFFAOYSA-N
MW249.67 g/mol
LogP3.36
Rot. Bonds2

About 4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole

4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole (PubChem CID 170408837) has the molecular formula C8H6ClF2N3S and a molecular weight of 249.67 g/mol. Its IUPAC name is 4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole
PubChem CID170408837
Molecular FormulaC8H6ClF2N3S
Molecular Weight249.67 g/mol
Exact Mass248.99
IUPAC Name4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole
SMILESCc1sc(-c2cnn(C(F)F)c2)nc1Cl
InChIInChI=1S/C8H6ClF2N3S/c1-4-6(9)13-7(15-4)5-2-12-14(3-5)8(10)11/h2-3,8H,1H3
InChIKeyWVRHTUIWMGIXIZ-UHFFFAOYSA-N
XLogP3.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.67
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole?
The IUPAC name of 4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole (CID 170408837) is 4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole.
What is the SMILES notation for 4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole?
The canonical SMILES for 4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole is Cc1sc(-c2cnn(C(F)F)c2)nc1Cl.
What is the InChIKey of 4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole?
The InChIKey is WVRHTUIWMGIXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2N3S/c1-4-6(9)13-7(15-4)5-2-12-14(3-5)8(10)11/h2-3,8H,1H3.
What are the key properties of 4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole?
4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole has a molecular weight of 249.67 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-1,3-thiazole is sourced from PubChem (CID 170408837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).