1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide

C19H12ClF3N4O2S — CID 129031697

IUPAC1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1cc(Cl)cc(OC(F)(F)F)c1)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H12ClF3N4O2S/c20-13-5-11(6-14(7-13)29-19(21,22)23)8-24-17(28)12-9-25-27(10-12)18-26-15-3-1-2-4-16(15)30-18/h1-7,9-10H,8H2,(H,24,28)
InChIKeyWGMHRTDIMHFSPD-UHFFFAOYSA-N
MW452.85 g/mol
LogP4.96
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide

1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 129031697) has the molecular formula C19H12ClF3N4O2S and a molecular weight of 452.85 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID129031697
Molecular FormulaC19H12ClF3N4O2S
Molecular Weight452.85 g/mol
Exact Mass452.03
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1cc(Cl)cc(OC(F)(F)F)c1)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H12ClF3N4O2S/c20-13-5-11(6-14(7-13)29-19(21,22)23)8-24-17(28)12-9-25-27(10-12)18-26-15-3-1-2-4-16(15)30-18/h1-7,9-10H,8H2,(H,24,28)
InChIKeyWGMHRTDIMHFSPD-UHFFFAOYSA-N
XLogP4.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxamide
CID 129051251
1-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyrazole-4-carboxamide
CID 129031689
1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129051290
1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129051124
1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methylphenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129050602
1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 129051125
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-[(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
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine
CID 145294507

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide (CID 129031697) is 1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide is O=C(NCc1cc(Cl)cc(OC(F)(F)F)c1)c1cnn(-c2nc3ccccc3s2)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is WGMHRTDIMHFSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O2S/c20-13-5-11(6-14(7-13)29-19(21,22)23)8-24-17(28)12-9-25-27(10-12)18-26-15-3-1-2-4-16(15)30-18/h1-7,9-10H,8H2,(H,24,28).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide?
1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 452.85 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 129031697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).