5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide

C24H19N5O2S — CID 138615064

IUPAC5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)Nc3cccc(CO)c3)cc2-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H19N5O2S/c1-15-4-2-7-23(26-15)29-21(17-8-9-19-22(11-17)32-14-25-19)12-20(28-29)24(31)27-18-6-3-5-16(10-18)13-30/h2-12,14,30H,13H2,1H3,(H,27,31)
InChIKeyKFPAKFYPNTTWGP-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.60
Rot. Bonds5

About 5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide

5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide (PubChem CID 138615064) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
PubChem CID138615064
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC Name5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
SMILESCc1cccc(-n2nc(C(=O)Nc3cccc(CO)c3)cc2-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H19N5O2S/c1-15-4-2-7-23(26-15)29-21(17-8-9-19-22(11-17)32-14-25-19)12-20(28-29)24(31)27-18-6-3-5-16(10-18)13-30/h2-12,14,30H,13H2,1H3,(H,27,31)
InChIKeyKFPAKFYPNTTWGP-UHFFFAOYSA-N
XLogP4.60
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide (CID 138615064) is 5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide is Cc1cccc(-n2nc(C(=O)Nc3cccc(CO)c3)cc2-c2ccc3ncsc3c2)n1.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide?
The InChIKey is KFPAKFYPNTTWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-15-4-2-7-23(26-15)29-21(17-8-9-19-22(11-17)32-14-25-19)12-20(28-29)24(31)27-18-6-3-5-16(10-18)13-30/h2-12,14,30H,13H2,1H3,(H,27,31).
What are the key properties of 5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide?
5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-N-[3-(hydroxymethyl)phenyl]-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide is sourced from PubChem (CID 138615064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).