1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide

C25H19ClN4O2S — CID 19265088

IUPAC1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccn(COc5ccccc5Cl)n4)cc3)sc2c1
InChIInChI=1S/C25H19ClN4O2S/c1-16-6-11-20-23(14-16)33-25(28-20)17-7-9-18(10-8-17)27-24(31)21-12-13-30(29-21)15-32-22-5-3-2-4-19(22)26/h2-14H,15H2,1H3,(H,27,31)
InChIKeyGBSAFRKTYTYHMO-UHFFFAOYSA-N
MW474.97 g/mol
LogP6.41
Rot. Bonds6

About 1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide

1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide (PubChem CID 19265088) has the molecular formula C25H19ClN4O2S and a molecular weight of 474.97 g/mol. Its IUPAC name is 1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
PubChem CID19265088
Molecular FormulaC25H19ClN4O2S
Molecular Weight474.97 g/mol
Exact Mass474.09
IUPAC Name1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4ccn(COc5ccccc5Cl)n4)cc3)sc2c1
InChIInChI=1S/C25H19ClN4O2S/c1-16-6-11-20-23(14-16)33-25(28-20)17-7-9-18(10-8-17)27-24(31)21-12-13-30(29-21)15-32-22-5-3-2-4-19(22)26/h2-14H,15H2,1H3,(H,27,31)
InChIKeyGBSAFRKTYTYHMO-UHFFFAOYSA-N
XLogP6.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide (CID 19265088) is 1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)c4ccn(COc5ccccc5Cl)n4)cc3)sc2c1.
What is the InChIKey of 1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?
The InChIKey is GBSAFRKTYTYHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2S/c1-16-6-11-20-23(14-16)33-25(28-20)17-7-9-18(10-8-17)27-24(31)21-12-13-30(29-21)15-32-22-5-3-2-4-19(22)26/h2-14H,15H2,1H3,(H,27,31).
What are the key properties of 1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide?
1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenoxy)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).