N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide

C24H22ClN3O2S — CID 19471916

IUPACN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1ccc(OCc2csc(C(=O)Nc3cccc(Cn4cc(Cl)cn4)c3)c2)cc1C
InChIInChI=1S/C24H22ClN3O2S/c1-16-6-7-22(8-17(16)2)30-14-19-10-23(31-15-19)24(29)27-21-5-3-4-18(9-21)12-28-13-20(25)11-26-28/h3-11,13,15H,12,14H2,1-2H3,(H,27,29)
InChIKeyYAMCSSMGXMJGPU-UHFFFAOYSA-N
MW451.98 g/mol
LogP6.09
Rot. Bonds7

About N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide

N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19471916) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19471916
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1ccc(OCc2csc(C(=O)Nc3cccc(Cn4cc(Cl)cn4)c3)c2)cc1C
InChIInChI=1S/C24H22ClN3O2S/c1-16-6-7-22(8-17(16)2)30-14-19-10-23(31-15-19)24(29)27-21-5-3-4-18(9-21)12-28-13-20(25)11-26-28/h3-11,13,15H,12,14H2,1-2H3,(H,27,29)
InChIKeyYAMCSSMGXMJGPU-UHFFFAOYSA-N
XLogP6.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469743
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19499133
4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19503406
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471777
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19503362
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carboxamide
CID 19486529
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19505306
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494574
N-(1-benzylpyrazol-4-yl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490888
N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19505434
4-[(4-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19503285
4-[(3,5-dimethylphenoxy)methyl]-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 19505478

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19471916) is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide is Cc1ccc(OCc2csc(C(=O)Nc3cccc(Cn4cc(Cl)cn4)c3)c2)cc1C.
What is the InChIKey of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is YAMCSSMGXMJGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-16-6-7-22(8-17(16)2)30-14-19-10-23(31-15-19)24(29)27-21-5-3-4-18(9-21)12-28-13-20(25)11-26-28/h3-11,13,15H,12,14H2,1-2H3,(H,27,29).
What are the key properties of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 451.98 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19471916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).