1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide

C24H17FN4OS — CID 129051124

IUPAC1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1ccccc1-c1cccc(F)c1)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C24H17FN4OS/c25-19-8-5-7-16(12-19)20-9-2-1-6-17(20)13-26-23(30)18-14-27-29(15-18)24-28-21-10-3-4-11-22(21)31-24/h1-12,14-15H,13H2,(H,26,30)
InChIKeyFYTHCVHCMPBSSR-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.22
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide

1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 129051124) has the molecular formula C24H17FN4OS and a molecular weight of 428.49 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID129051124
Molecular FormulaC24H17FN4OS
Molecular Weight428.49 g/mol
Exact Mass428.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1ccccc1-c1cccc(F)c1)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C24H17FN4OS/c25-19-8-5-7-16(12-19)20-9-2-1-6-17(20)13-26-23(30)18-14-27-29(15-18)24-28-21-10-3-4-11-22(21)31-24/h1-12,14-15H,13H2,(H,26,30)
InChIKeyFYTHCVHCMPBSSR-UHFFFAOYSA-N
XLogP5.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methylphenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129050602
1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129051290
1-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyrazole-4-carboxamide
CID 129031689
1-(1,3-benzothiazol-2-yl)-N-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxamide
CID 129051251
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine
CID 145294507
1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
CID 129031697
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone
CID 129050561
N-(1,3-benzothiazol-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 24543290
1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 129051125
1-(1,3-benzothiazol-2-yl)-N-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 129031655
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
CID 55773919
1-(1,3-benzothiazol-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]pyrazole-4-carboxamide
CID 129051288

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide (CID 129051124) is 1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide is O=C(NCc1ccccc1-c1cccc(F)c1)c1cnn(-c2nc3ccccc3s2)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is FYTHCVHCMPBSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4OS/c25-19-8-5-7-16(12-19)20-9-2-1-6-17(20)13-26-23(30)18-14-27-29(15-18)24-28-21-10-3-4-11-22(21)31-24/h1-12,14-15H,13H2,(H,26,30).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide?
1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 129051124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).