N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H13F3N4O2S — CID 11384552

IUPACN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2sc(CO)nc2c1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)17-13(9-23-26(17)12-4-2-1-3-5-12)18(28)24-11-6-7-15-14(8-11)25-16(10-27)29-15/h1-9,27H,10H2,(H,24,28)
InChIKeyOCXHBFLPPCAYDU-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.25
Rot. Bonds4

About N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 11384552) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID11384552
Molecular FormulaC19H13F3N4O2S
Molecular Weight418.40 g/mol
Exact Mass418.07
IUPAC NameN-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc2sc(CO)nc2c1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)17-13(9-23-26(17)12-4-2-1-3-5-12)18(28)24-11-6-7-15-14(8-11)25-16(10-27)29-15/h1-9,27H,10H2,(H,24,28)
InChIKeyOCXHBFLPPCAYDU-UHFFFAOYSA-N
XLogP4.25
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24665224
N-(3-fluoro-4-methylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579165
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
N-[4-(1H-benzimidazol-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579150
1-(4-methoxyphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141265511
N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
N-(4-methyl-2-oxochromen-7-yl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579201
1-(3-chlorophenyl)-N-(4-iodophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46635513
5-methyl-N-[2-methyl-5-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122189927
N-[4-(4-methylpiperidin-1-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18229003
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24666405

Frequently Asked Questions

What is the IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 11384552) is N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc2sc(CO)nc2c1)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OCXHBFLPPCAYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c20-19(21,22)17-13(9-23-26(17)12-4-2-1-3-5-12)18(28)24-11-6-7-15-14(8-11)25-16(10-27)29-15/h1-9,27H,10H2,(H,24,28).
What are the key properties of N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 418.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 11384552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).