N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

C17H14Cl2F2N4OS — CID 155882962

IUPACN-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1nc(C(F)F)c(NC(=O)c2cscn2)c1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2F2N4OS/c1-25-13(5-3-9-2-4-10(18)6-11(9)19)14(15(24-25)16(20)21)23-17(26)12-7-27-8-22-12/h2,4,6-8,16H,3,5H2,1H3,(H,23,26)
InChIKeyIPABXUIBDNXTJJ-UHFFFAOYSA-N
MW431.30 g/mol
LogP5.16
Rot. Bonds6

About N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 155882962) has the molecular formula C17H14Cl2F2N4OS and a molecular weight of 431.30 g/mol. Its IUPAC name is N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID155882962
Molecular FormulaC17H14Cl2F2N4OS
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC NameN-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1nc(C(F)F)c(NC(=O)c2cscn2)c1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2F2N4OS/c1-25-13(5-3-9-2-4-10(18)6-11(9)19)14(15(24-25)16(20)21)23-17(26)12-7-27-8-22-12/h2,4,6-8,16H,3,5H2,1H3,(H,23,26)
InChIKeyIPABXUIBDNXTJJ-UHFFFAOYSA-N
XLogP5.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.30
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenethyl)-2-(3-(difluoromethyl)-1-methyl-1h-pyrazol-4-yl) thiazole-4-carboxamide
CID 155882947
N-(4-chlorophenethyl)-4-(3-(difluoromethyl)-1-methyl-1h-pyrazol-4-yl) thiazole-2-carboxamide
CID 155882948
N-(2-chlorophenethyl)-2-(3-(difluoromethyl)-1-methyl-1h-pyrazol-4-yl) thiazole-4-carboxamide
CID 155882958
N-(2-chlorophenethyl)-4-(3-(difluoromethyl)-1-methyl-1h-pyrazol-4-yl) thiazole-2-carboxamide
CID 155882959
N-(2,4-dichlorophenethyl)-4-(3-(difluoromethyl)-1-methyl-1h-pyrazol-4-yl) thiazole-2-carboxamide
CID 155882963
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-2-(4-chloro-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 44596030
N-{2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl}-1-methyl-1H-pyrazole-5-carboxamide
CID 53341001
N-[(2-chlorophenyl)methyl]-2-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 58242753
4-(2-Chlorophenyl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole-2-carboxamide
CID 66778907
4-(2-Chlorophenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole-2-carboxamide
CID 66779029
4-(2-Chlorophenyl)-5-[1-propyl-3-(trifluoromethyl)pyrazol-5-yl]-1,3-thiazole-2-carboxamide
CID 66779115
N-[2-[(3-chloro-5-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 71071059

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 155882962) is N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1nc(C(F)F)c(NC(=O)c2cscn2)c1CCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is IPABXUIBDNXTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F2N4OS/c1-25-13(5-3-9-2-4-10(18)6-11(9)19)14(15(24-25)16(20)21)23-17(26)12-7-27-8-22-12/h2,4,6-8,16H,3,5H2,1H3,(H,23,26).
What are the key properties of N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 431.30 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,4-dichlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155882962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).