N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide

C25H23BrClN3O2S — CID 19483292

IUPACN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cc(OCc2csc(C(=O)Nc3c(C)nn(Cc4ccc(Br)cc4)c3C)c2)ccc1Cl
InChIInChI=1S/C25H23BrClN3O2S/c1-15-10-21(8-9-22(15)27)32-13-19-11-23(33-14-19)25(31)28-24-16(2)29-30(17(24)3)12-18-4-6-20(26)7-5-18/h4-11,14H,12-13H2,1-3H3,(H,28,31)
InChIKeyNAVFXNKZKVXFLR-UHFFFAOYSA-N
MW544.90 g/mol
LogP7.17
Rot. Bonds7

About N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide

N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19483292) has the molecular formula C25H23BrClN3O2S and a molecular weight of 544.90 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19483292
Molecular FormulaC25H23BrClN3O2S
Molecular Weight544.90 g/mol
Exact Mass543.04
IUPAC NameN-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cc(OCc2csc(C(=O)Nc3c(C)nn(Cc4ccc(Br)cc4)c3C)c2)ccc1Cl
InChIInChI=1S/C25H23BrClN3O2S/c1-15-10-21(8-9-22(15)27)32-13-19-11-23(33-14-19)25(31)28-24-16(2)29-30(17(24)3)12-18-4-6-20(26)7-5-18/h4-11,14H,12-13H2,1-3H3,(H,28,31)
InChIKeyNAVFXNKZKVXFLR-UHFFFAOYSA-N
XLogP7.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.90
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
CID 19483784
4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
CID 19483759
N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493092
N-[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505338
4-[(4-chloro-3-methylphenoxy)methyl]-N-(3-chloro-2-methylphenyl)thiophene-2-carboxamide
CID 19483266
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495003
4-[(4-chloro-3-methylphenoxy)methyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 19483323
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469648
methyl 2-[[4-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406772
4-[(4-chloro-3-methylphenoxy)methyl]-N-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 19483311
5-[(4-bromophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19337929
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19483406

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide (CID 19483292) is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide is Cc1cc(OCc2csc(C(=O)Nc3c(C)nn(Cc4ccc(Br)cc4)c3C)c2)ccc1Cl.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is NAVFXNKZKVXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN3O2S/c1-15-10-21(8-9-22(15)27)32-13-19-11-23(33-14-19)25(31)28-24-16(2)29-30(17(24)3)12-18-4-6-20(26)7-5-18/h4-11,14H,12-13H2,1-3H3,(H,28,31).
What are the key properties of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide?
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 544.90 g/mol, XLogP of 7.17, 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]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19483292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).