methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate

C13H13F2N3O2S — CID 90383509

IUPACmethyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2nc(C(F)F)c(C3CC3)s2)cnn1C
InChIInChI=1S/C13H13F2N3O2S/c1-18-9(13(19)20-2)7(5-16-18)12-17-8(11(14)15)10(21-12)6-3-4-6/h5-6,11H,3-4H2,1-2H3
InChIKeyJWTCAXFEQASBCU-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.15
Rot. Bonds4

About methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate

methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate (PubChem CID 90383509) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate
PubChem CID90383509
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Namemethyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(-c2nc(C(F)F)c(C3CC3)s2)cnn1C
InChIInChI=1S/C13H13F2N3O2S/c1-18-9(13(19)20-2)7(5-16-18)12-17-8(11(14)15)10(21-12)6-3-4-6/h5-6,11H,3-4H2,1-2H3
InChIKeyJWTCAXFEQASBCU-UHFFFAOYSA-N
XLogP3.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate (CID 90383509) is methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate is COC(=O)c1c(-c2nc(C(F)F)c(C3CC3)s2)cnn1C.
What is the InChIKey of methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate?
The InChIKey is JWTCAXFEQASBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c1-18-9(13(19)20-2)7(5-16-18)12-17-8(11(14)15)10(21-12)6-3-4-6/h5-6,11H,3-4H2,1-2H3.
What are the key properties of methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate?
methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-2-yl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 90383509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).