N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide

C22H17BrClN3O2S — CID 19505191

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Br)cc2)n1)c1cc(COc2cccc(Cl)c2)cs1
InChIInChI=1S/C22H17BrClN3O2S/c23-17-6-4-15(5-7-17)12-27-9-8-21(26-27)25-22(28)20-10-16(14-30-20)13-29-19-3-1-2-18(24)11-19/h1-11,14H,12-13H2,(H,25,26,28)
InChIKeyGXXHARCDBDFZOY-UHFFFAOYSA-N
MW502.82 g/mol
LogP6.24
Rot. Bonds7

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

N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19505191) has the molecular formula C22H17BrClN3O2S and a molecular weight of 502.82 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19505191
Molecular FormulaC22H17BrClN3O2S
Molecular Weight502.82 g/mol
Exact Mass500.99
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccn(Cc2ccc(Br)cc2)n1)c1cc(COc2cccc(Cl)c2)cs1
InChIInChI=1S/C22H17BrClN3O2S/c23-17-6-4-15(5-7-17)12-27-9-8-21(26-27)25-22(28)20-10-16(14-30-20)13-29-19-3-1-2-18(24)11-19/h1-11,14H,12-13H2,(H,25,26,28)
InChIKeyGXXHARCDBDFZOY-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

N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505338
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19498924
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19498769
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505217
N-(1-benzylpyrazol-3-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19286274
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(4-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19503327
4-[(3-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19285169
3-[(3-bromophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19283705
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19483502
3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398867
4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19503134
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19505306

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide (CID 19505191) is N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide is O=C(Nc1ccn(Cc2ccc(Br)cc2)n1)c1cc(COc2cccc(Cl)c2)cs1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is GXXHARCDBDFZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O2S/c23-17-6-4-15(5-7-17)12-27-9-8-21(26-27)25-22(28)20-10-16(14-30-20)13-29-19-3-1-2-18(24)11-19/h1-11,14H,12-13H2,(H,25,26,28).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-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-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19505191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).