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

C22H17BrClN3O2S — CID 19505217

IUPACN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1cc(COc2cccc(Cl)c2)cs1
InChIInChI=1S/C22H17BrClN3O2S/c23-17-10-25-27(12-17)11-15-4-6-19(7-5-15)26-22(28)21-8-16(14-30-21)13-29-20-3-1-2-18(24)9-20/h1-10,12,14H,11,13H2,(H,26,28)
InChIKeyLRTJLJJVWHTRRJ-UHFFFAOYSA-N
MW502.82 g/mol
LogP6.24
Rot. Bonds7

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

N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19505217) has the molecular formula C22H17BrClN3O2S and a molecular weight of 502.82 g/mol. Its IUPAC name is N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19505217
Molecular FormulaC22H17BrClN3O2S
Molecular Weight502.82 g/mol
Exact Mass500.99
IUPAC NameN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1cc(COc2cccc(Cl)c2)cs1
InChIInChI=1S/C22H17BrClN3O2S/c23-17-10-25-27(12-17)11-15-4-6-19(7-5-15)26-22(28)21-8-16(14-30-21)13-29-20-3-1-2-18(24)9-20/h1-10,12,14H,11,13H2,(H,26,28)
InChIKeyLRTJLJJVWHTRRJ-UHFFFAOYSA-N
XLogP6.24
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19505306
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 996913
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19495299
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-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505236
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505191
N-(1-benzylpyrazol-4-yl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490888
N-(4-acetylphenyl)-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505153
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carboxamide
CID 19486529
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19503362
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(3,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471916

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide (CID 19505217) is N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide is O=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1cc(COc2cccc(Cl)c2)cs1.
What is the InChIKey of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is LRTJLJJVWHTRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O2S/c23-17-10-25-27(12-17)11-15-4-6-19(7-5-15)26-22(28)21-8-16(14-30-21)13-29-20-3-1-2-18(24)9-20/h1-10,12,14H,11,13H2,(H,26,28).
What are the key properties of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 502.82 g/mol, XLogP of 6.24, 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-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19505217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).