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

C17H15ClF2N4OS — CID 155882948

IUPACN-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide
SMILESCn1nc(C(F)F)c(NC(=O)c2nccs2)c1CCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2N4OS/c1-24-12(7-4-10-2-5-11(18)6-3-10)13(14(23-24)15(19)20)22-16(25)17-21-8-9-26-17/h2-3,5-6,8-9,15H,4,7H2,1H3,(H,22,25)
InChIKeySDQCYIXDUVHURW-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.51
Rot. Bonds6

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

N-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide (PubChem CID 155882948) has the molecular formula C17H15ClF2N4OS and a molecular weight of 396.85 g/mol. Its IUPAC name is N-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide
PubChem CID155882948
Molecular FormulaC17H15ClF2N4OS
Molecular Weight396.85 g/mol
Exact Mass396.06
IUPAC NameN-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide
SMILESCn1nc(C(F)F)c(NC(=O)c2nccs2)c1CCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2N4OS/c1-24-12(7-4-10-2-5-11(18)6-3-10)13(14(23-24)15(19)20)22-16(25)17-21-8-9-26-17/h2-3,5-6,8-9,15H,4,7H2,1H3,(H,22,25)
InChIKeySDQCYIXDUVHURW-UHFFFAOYSA-N
XLogP4.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide (CID 155882948) is N-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide is Cn1nc(C(F)F)c(NC(=O)c2nccs2)c1CCc1ccc(Cl)cc1.
What is the InChIKey of N-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is SDQCYIXDUVHURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4OS/c1-24-12(7-4-10-2-5-11(18)6-3-10)13(14(23-24)15(19)20)22-16(25)17-21-8-9-26-17/h2-3,5-6,8-9,15H,4,7H2,1H3,(H,22,25).
What are the key properties of N-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide?
N-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 396.85 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chlorophenyl)ethyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 155882948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).