N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide

C24H21F2N3O2S — CID 19469648

IUPACN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(COc2ccc(F)cc2F)cs1
InChIInChI=1S/C24H21F2N3O2S/c1-15-23(16(2)29(28-15)12-17-6-4-3-5-7-17)27-24(30)22-10-18(14-32-22)13-31-21-9-8-19(25)11-20(21)26/h3-11,14H,12-13H2,1-2H3,(H,27,30)
InChIKeyMGOKJBWZVGWTDE-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.72
Rot. Bonds7

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19469648) has the molecular formula C24H21F2N3O2S and a molecular weight of 453.51 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19469648
Molecular FormulaC24H21F2N3O2S
Molecular Weight453.51 g/mol
Exact Mass453.13
IUPAC NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(COc2ccc(F)cc2F)cs1
InChIInChI=1S/C24H21F2N3O2S/c1-15-23(16(2)29(28-15)12-17-6-4-3-5-7-17)27-24(30)22-10-18(14-32-22)13-31-21-9-8-19(25)11-20(21)26/h3-11,14H,12-13H2,1-2H3,(H,27,30)
InChIKeyMGOKJBWZVGWTDE-UHFFFAOYSA-N
XLogP5.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495003
3-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346642
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19335561
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19337736
4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
CID 19483759
4-[(2,4-difluorophenoxy)methyl]-N-(2-phenylethyl)thiophene-2-carboxamide
CID 19469744
4-[(2,4-difluorophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19469683
4-[(2,4-difluorophenoxy)methyl]-N-(2,3-dimethylphenyl)thiophene-2-carboxamide
CID 19469618
5-[(2,4-difluorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]furan-2-carboxamide
CID 19453233
5-[(2,4-difluorophenoxy)methyl]-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19453092
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469743
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19483292

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide (CID 19469648) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(COc2ccc(F)cc2F)cs1.
What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is MGOKJBWZVGWTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2S/c1-15-23(16(2)29(28-15)12-17-6-4-3-5-7-17)27-24(30)22-10-18(14-32-22)13-31-21-9-8-19(25)11-20(21)26/h3-11,14H,12-13H2,1-2H3,(H,27,30).
What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide?
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19469648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).