3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide

C27H23N5S — CID 54586385

IUPAC3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide
SMILESCc1cccc(-c2nn(CCC(=S)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C27H23N5S/c1-19-7-5-11-25(29-19)27-23(20-12-13-24-21(17-20)8-6-15-28-24)18-32(31-27)16-14-26(33)30-22-9-3-2-4-10-22/h2-13,15,17-18H,14,16H2,1H3,(H,30,33)
InChIKeyPUXRSIDDRZBBRE-UHFFFAOYSA-N
MW449.58 g/mol
LogP6.30
Rot. Bonds6

About 3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide

3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide (PubChem CID 54586385) has the molecular formula C27H23N5S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide.

Molecular Properties

Compound Name3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide
PubChem CID54586385
Molecular FormulaC27H23N5S
Molecular Weight449.58 g/mol
Exact Mass449.17
IUPAC Name3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide
SMILESCc1cccc(-c2nn(CCC(=S)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C27H23N5S/c1-19-7-5-11-25(29-19)27-23(20-12-13-24-21(17-20)8-6-15-28-24)18-32(31-27)16-14-26(33)30-22-9-3-2-4-10-22/h2-13,15,17-18H,14,16H2,1H3,(H,30,33)
InChIKeyPUXRSIDDRZBBRE-UHFFFAOYSA-N
XLogP6.30
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide?
The IUPAC name of 3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide (CID 54586385) is 3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide.
What is the SMILES notation for 3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide?
The canonical SMILES for 3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide is Cc1cccc(-c2nn(CCC(=S)Nc3ccccc3)cc2-c2ccc3ncccc3c2)n1.
What is the InChIKey of 3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide?
The InChIKey is PUXRSIDDRZBBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5S/c1-19-7-5-11-25(29-19)27-23(20-12-13-24-21(17-20)8-6-15-28-24)18-32(31-27)16-14-26(33)30-22-9-3-2-4-10-22/h2-13,15,17-18H,14,16H2,1H3,(H,30,33).
What are the key properties of 3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide?
3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide has a molecular weight of 449.58 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]-N-phenylpropanethioamide is sourced from PubChem (CID 54586385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).