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

C24H22BrN3O2S — CID 19495299

IUPACN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cccc(OCc2csc(C(=O)Nc3ccc(Cn4cc(Br)cn4)cc3)c2)c1C
InChIInChI=1S/C24H22BrN3O2S/c1-16-4-3-5-22(17(16)2)30-14-19-10-23(31-15-19)24(29)27-21-8-6-18(7-9-21)12-28-13-20(25)11-26-28/h3-11,13,15H,12,14H2,1-2H3,(H,27,29)
InChIKeyZTNHTBCVLDGHNS-UHFFFAOYSA-N
MW496.43 g/mol
LogP6.20
Rot. Bonds7

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

N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19495299) has the molecular formula C24H22BrN3O2S and a molecular weight of 496.43 g/mol. Its IUPAC name is N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19495299
Molecular FormulaC24H22BrN3O2S
Molecular Weight496.43 g/mol
Exact Mass495.06
IUPAC NameN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cccc(OCc2csc(C(=O)Nc3ccc(Cn4cc(Br)cn4)cc3)c2)c1C
InChIInChI=1S/C24H22BrN3O2S/c1-16-4-3-5-22(17(16)2)30-14-19-10-23(31-15-19)24(29)27-21-8-6-18(7-9-21)12-28-13-20(25)11-26-28/h3-11,13,15H,12,14H2,1-2H3,(H,27,29)
InChIKeyZTNHTBCVLDGHNS-UHFFFAOYSA-N
XLogP6.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpyrazol-4-yl)-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19495262
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505217
4-[(2,3-dimethylphenoxy)methyl]-N-phenylthiophene-2-carboxamide
CID 19495261
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471777
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-[(2,4,6-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19501218
N-(1-benzylpyrazol-4-yl)-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471631
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19483503
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19498769
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19501357
4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19488786
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19495311
4-[(4-fluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19469491

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19495299) is N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide is Cc1cccc(OCc2csc(C(=O)Nc3ccc(Cn4cc(Br)cn4)cc3)c2)c1C.
What is the InChIKey of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is ZTNHTBCVLDGHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O2S/c1-16-4-3-5-22(17(16)2)30-14-19-10-23(31-15-19)24(29)27-21-8-6-18(7-9-21)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-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide?
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 496.43 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19495299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).