3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide

C19H20F2N4OS — CID 170553994

IUPAC3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCc1ccccc1C(NC(=O)c1cn(C)nc1C(F)F)c1nc(C)c(C)s1
InChIInChI=1S/C19H20F2N4OS/c1-10-7-5-6-8-13(10)16(19-22-11(2)12(3)27-19)23-18(26)14-9-25(4)24-15(14)17(20)21/h5-9,16-17H,1-4H3,(H,23,26)
InChIKeyRNFWPDULHGFJIK-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.26
Rot. Bonds5

About 3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide

3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 170553994) has the molecular formula C19H20F2N4OS and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide
PubChem CID170553994
Molecular FormulaC19H20F2N4OS
Molecular Weight390.46 g/mol
Exact Mass390.13
IUPAC Name3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCc1ccccc1C(NC(=O)c1cn(C)nc1C(F)F)c1nc(C)c(C)s1
InChIInChI=1S/C19H20F2N4OS/c1-10-7-5-6-8-13(10)16(19-22-11(2)12(3)27-19)23-18(26)14-9-25(4)24-15(14)17(20)21/h5-9,16-17H,1-4H3,(H,23,26)
InChIKeyRNFWPDULHGFJIK-UHFFFAOYSA-N
XLogP4.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide (CID 170553994) is 3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide is Cc1ccccc1C(NC(=O)c1cn(C)nc1C(F)F)c1nc(C)c(C)s1.
What is the InChIKey of 3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is RNFWPDULHGFJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4OS/c1-10-7-5-6-8-13(10)16(19-22-11(2)12(3)27-19)23-18(26)14-9-25(4)24-15(14)17(20)21/h5-9,16-17H,1-4H3,(H,23,26).
What are the key properties of 3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-methylphenyl)methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 170553994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).