1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide

C19H14ClFN4OS — CID 129051125

IUPAC1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide
SMILESCN(Cc1cc(Cl)ccc1F)C(=O)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H14ClFN4OS/c1-24(10-12-8-14(20)6-7-15(12)21)18(26)13-9-22-25(11-13)19-23-16-4-2-3-5-17(16)27-19/h2-9,11H,10H2,1H3
InChIKeyIKBLPDUSEFJBAG-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.55
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide

1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide (PubChem CID 129051125) has the molecular formula C19H14ClFN4OS and a molecular weight of 400.87 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide
PubChem CID129051125
Molecular FormulaC19H14ClFN4OS
Molecular Weight400.87 g/mol
Exact Mass400.06
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide
SMILESCN(Cc1cc(Cl)ccc1F)C(=O)c1cnn(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H14ClFN4OS/c1-24(10-12-8-14(20)6-7-15(12)21)18(26)13-9-22-25(11-13)19-23-16-4-2-3-5-17(16)27-19/h2-9,11H,10H2,1H3
InChIKeyIKBLPDUSEFJBAG-UHFFFAOYSA-N
XLogP4.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 129031655
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]ethanone
CID 129050561
1-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyrazole-4-carboxamide
CID 129031689
1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 55871766
1-(1,3-benzothiazol-2-yl)-N-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxamide
CID 129051251
1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
CID 129031697
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
N-(1,3-benzothiazol-2-ylmethyl)-2,4-dichloro-5-fluoro-N-methylbenzamide
CID 41440557
1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129051290
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-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide (CID 129051125) is 1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide is CN(Cc1cc(Cl)ccc1F)C(=O)c1cnn(-c2nc3ccccc3s2)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide?
The InChIKey is IKBLPDUSEFJBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4OS/c1-24(10-12-8-14(20)6-7-15(12)21)18(26)13-9-22-25(11-13)19-23-16-4-2-3-5-17(16)27-19/h2-9,11H,10H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide?
1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 129051125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).