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

C24H26BrN5O2S — CID 19493092

IUPACN-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1ccc(OCc2csc(C(=O)Nc3c(C)nn(Cn4nc(C)c(Br)c4C)c3C)c2)cc1
InChIInChI=1S/C24H26BrN5O2S/c1-14-6-8-20(9-7-14)32-11-19-10-21(33-12-19)24(31)26-23-16(3)28-30(18(23)5)13-29-17(4)22(25)15(2)27-29/h6-10,12H,11,13H2,1-5H3,(H,26,31)
InChIKeyJIHFROGKTXDVQG-UHFFFAOYSA-N
MW528.48 g/mol
LogP5.78
Rot. Bonds7

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

N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19493092) has the molecular formula C24H26BrN5O2S and a molecular weight of 528.48 g/mol. Its IUPAC name is N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19493092
Molecular FormulaC24H26BrN5O2S
Molecular Weight528.48 g/mol
Exact Mass527.10
IUPAC NameN-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1ccc(OCc2csc(C(=O)Nc3c(C)nn(Cn4nc(C)c(Br)c4C)c3C)c2)cc1
InChIInChI=1S/C24H26BrN5O2S/c1-14-6-8-20(9-7-14)32-11-19-10-21(33-12-19)24(31)26-23-16(3)28-30(18(23)5)13-29-17(4)22(25)15(2)27-29/h6-10,12H,11,13H2,1-5H3,(H,26,31)
InChIKeyJIHFROGKTXDVQG-UHFFFAOYSA-N
XLogP5.78
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19483292
4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
CID 19483784
N-(2,3-dimethylphenyl)-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19492883
4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
CID 19483759
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503393
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495003
4-[(4-fluorophenoxy)methyl]-N-(5-methyl-2-propan-2-ylpyrazol-3-yl)thiophene-2-carboxamide
CID 19469603
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469648
N-(2,5-dimethylpyrazol-3-yl)-4-[(4-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19502995
N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500834
N-(5-bromo-2-pyridinyl)-4-[(4-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19499167
4-[(3-methylphenoxy)methyl]-N-(3-methylphenyl)thiophene-2-carboxamide
CID 19491150

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide (CID 19493092) is N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide is Cc1ccc(OCc2csc(C(=O)Nc3c(C)nn(Cn4nc(C)c(Br)c4C)c3C)c2)cc1.
What is the InChIKey of N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is JIHFROGKTXDVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O2S/c1-14-6-8-20(9-7-14)32-11-19-10-21(33-12-19)24(31)26-23-16(3)28-30(18(23)5)13-29-17(4)22(25)15(2)27-29/h6-10,12H,11,13H2,1-5H3,(H,26,31).
What are the key properties of N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide?
N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 528.48 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19493092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).