5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide

C23H18BrCl2N3OS — CID 58880315

IUPAC5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)N[C@H](C)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1cc(Br)cs1
InChIInChI=1S/C23H18BrCl2N3OS/c1-13-21(23(30)27-14(2)15-6-4-3-5-7-15)28-29(19-9-8-17(25)11-18(19)26)22(13)20-10-16(24)12-31-20/h3-12,14H,1-2H3,(H,27,30)/t14-/m1/s1
InChIKeyLDFAAEOUTQOUEP-CQSZACIVSA-N
MW535.29 g/mol
LogP7.47
Rot. Bonds5

About 5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide

5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide (PubChem CID 58880315) has the molecular formula C23H18BrCl2N3OS and a molecular weight of 535.29 g/mol. Its IUPAC name is 5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide
PubChem CID58880315
Molecular FormulaC23H18BrCl2N3OS
Molecular Weight535.29 g/mol
Exact Mass532.97
IUPAC Name5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)N[C@H](C)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1cc(Br)cs1
InChIInChI=1S/C23H18BrCl2N3OS/c1-13-21(23(30)27-14(2)15-6-4-3-5-7-15)28-29(19-9-8-17(25)11-18(19)26)22(13)20-10-16(24)12-31-20/h3-12,14H,1-2H3,(H,27,30)/t14-/m1/s1
InChIKeyLDFAAEOUTQOUEP-CQSZACIVSA-N
XLogP7.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.29
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenyl)-4-methyl-N-(1-phenylethyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 16725468
5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 58880344
5-[1-(4-chlorophenyl)prop-1-en-2-yl]-1-(2,4-dichlorophenyl)-4-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 67158423
N-(2-amino-2-oxo-1-phenylethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 25262560
(7E)-7-[(4-chlorophenyl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-5,6-dihydro-4H-indazole-3-carboxamide
CID 59836455
N-[(1R)-1-cyclohexylethyl]-1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxamide
CID 58880339
(7Z)-1-(2,4-dichlorophenyl)-N-(1-phenylethyl)-7-(thiophen-2-ylmethylidene)-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 15982389
(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1R)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 15983166
(7Z)-7-[(5-chlorofuran-2-yl)methylidene]-1-(2,4-dichlorophenyl)-N-[(1S)-1-phenylethyl]-4H-pyrano[3,4-d]pyrazole-3-carboxamide
CID 58916357
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-formyl-N-[(1R)-1-phenylethyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 91338731
(7E)-1-(2,4-dichlorophenyl)-7-[(4-methoxyphenyl)methylidene]-N-(1-phenylethyl)-5,6-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxamide
CID 11562827
5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 11533915

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide?
The IUPAC name of 5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide (CID 58880315) is 5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide is Cc1c(C(=O)N[C@H](C)c2ccccc2)nn(-c2ccc(Cl)cc2Cl)c1-c1cc(Br)cs1.
What is the InChIKey of 5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide?
The InChIKey is LDFAAEOUTQOUEP-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18BrCl2N3OS/c1-13-21(23(30)27-14(2)15-6-4-3-5-7-15)28-29(19-9-8-17(25)11-18(19)26)22(13)20-10-16(24)12-31-20/h3-12,14H,1-2H3,(H,27,30)/t14-/m1/s1.
What are the key properties of 5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide?
5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide has a molecular weight of 535.29 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1R)-1-phenylethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 58880315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).