N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide

C18H13BrN4OS — CID 55773919

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C18H13BrN4OS/c19-13-5-7-14(8-6-13)23-11-12(9-21-23)18(24)20-10-17-22-15-3-1-2-4-16(15)25-17/h1-9,11H,10H2,(H,20,24)
InChIKeyLLLACYUFYYEKRC-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.17
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide (PubChem CID 55773919) has the molecular formula C18H13BrN4OS and a molecular weight of 413.30 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
PubChem CID55773919
Molecular FormulaC18H13BrN4OS
Molecular Weight413.30 g/mol
Exact Mass412.00
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)c1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C18H13BrN4OS/c19-13-5-7-14(8-6-13)23-11-12(9-21-23)18(24)20-10-17-22-15-3-1-2-4-16(15)25-17/h1-9,11H,10H2,(H,20,24)
InChIKeyLLLACYUFYYEKRC-UHFFFAOYSA-N
XLogP4.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 24543290
N-(1,3-benzothiazol-2-ylmethyl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 18151941
1-(4-bromophenyl)-N-[(3-bromophenyl)methyl]pyrazole-4-carboxamide
CID 50772799
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 60954775
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55758358
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-hydroxybenzamide
CID 43004261
1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide
CID 78888800
1-(1,3-benzothiazol-2-yl)-N-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxamide
CID 129051251
N-(3-anilinopropyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
CID 56586341
N-(3-aminobutyl)-1-(4-bromophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119498873
1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methylphenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129050602
1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide
CID 55771523

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide (CID 55773919) is N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide is O=C(NCc1nc2ccccc2s1)c1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide?
The InChIKey is LLLACYUFYYEKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4OS/c19-13-5-7-14(8-6-13)23-11-12(9-21-23)18(24)20-10-17-22-15-3-1-2-4-16(15)25-17/h1-9,11H,10H2,(H,20,24).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide has a molecular weight of 413.30 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55773919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).