2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide

C23H21N5OS — CID 8892613

IUPAC2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(C)c(Sc2ncccc2C(=O)Nc2ccnn2Cc2ccncc2)c1
InChIInChI=1S/C23H21N5OS/c1-16-5-6-17(2)20(14-16)30-23-19(4-3-10-25-23)22(29)27-21-9-13-26-28(21)15-18-7-11-24-12-8-18/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyOKLZGZKVYCZQIC-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.74
Rot. Bonds6

About 2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide

2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide (PubChem CID 8892613) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
PubChem CID8892613
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide
SMILESCc1ccc(C)c(Sc2ncccc2C(=O)Nc2ccnn2Cc2ccncc2)c1
InChIInChI=1S/C23H21N5OS/c1-16-5-6-17(2)20(14-16)30-23-19(4-3-10-25-23)22(29)27-21-9-13-26-28(21)15-18-7-11-24-12-8-18/h3-14H,15H2,1-2H3,(H,27,29)
InChIKeyOKLZGZKVYCZQIC-UHFFFAOYSA-N
XLogP4.74
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide (CID 8892613) is 2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide is Cc1ccc(C)c(Sc2ncccc2C(=O)Nc2ccnn2Cc2ccncc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide?
The InChIKey is OKLZGZKVYCZQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-16-5-6-17(2)20(14-16)30-23-19(4-3-10-25-23)22(29)27-21-9-13-26-28(21)15-18-7-11-24-12-8-18/h3-14H,15H2,1-2H3,(H,27,29).
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide?
2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-N-[2-(pyridin-4-ylmethyl)pyrazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 8892613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).