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

C18H18BrN3OS — CID 164609080

IUPACN-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Br)cc3C)s2)n1
InChIInChI=1S/C18H18BrN3OS/c1-11-8-14(19)4-6-16(11)20-18(23)17-7-5-15(24-17)10-22-13(3)9-12(2)21-22/h4-9H,10H2,1-3H3,(H,20,23)
InChIKeyMXHJANUOPMSZEU-UHFFFAOYSA-N
MW404.33 g/mol
LogP4.93
Rot. Bonds4

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

N-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 164609080) has the molecular formula C18H18BrN3OS and a molecular weight of 404.33 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide
PubChem CID164609080
Molecular FormulaC18H18BrN3OS
Molecular Weight404.33 g/mol
Exact Mass403.04
IUPAC NameN-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Br)cc3C)s2)n1
InChIInChI=1S/C18H18BrN3OS/c1-11-8-14(19)4-6-16(11)20-18(23)17-7-5-15(24-17)10-22-13(3)9-12(2)21-22/h4-9H,10H2,1-3H3,(H,20,23)
InChIKeyMXHJANUOPMSZEU-UHFFFAOYSA-N
XLogP4.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide (CID 164609080) is N-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide is Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Br)cc3C)s2)n1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is MXHJANUOPMSZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3OS/c1-11-8-14(19)4-6-16(11)20-18(23)17-7-5-15(24-17)10-22-13(3)9-12(2)21-22/h4-9H,10H2,1-3H3,(H,20,23).
What are the key properties of N-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide?
N-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 404.33 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-5-[(3,5-dimethylpyrazol-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 164609080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).