1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea

C35H36N6O2S — CID 22217754

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 22217754) has the molecular formula C35H36N6O2S and a molecular weight of 604.78 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 22217754
• Molecular Formula: C35H36N6O2S
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.26
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(C(=O)N4CCSCC4)nc3)c3ccccc23)cc1
• InChI: InChI=1S/C35H36N6O2S/c1-23-9-12-25(13-10-23)41-32(21-31(39-41)35(2,3)4)38-34(43)37-29-16-14-26(27-7-5-6-8-28(27)29)24-11-15-30(36-22-24)33(42)40-17-19-44-20-18-40/h5-16,21-22H,17-20H2,1-4H3,(H2,37,38,43)
• InChIKey: FHDRMNKSCYORQA-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 22217754) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(C(=O)N4CCSCC4)nc3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is FHDRMNKSCYORQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O2S/c1-23-9-12-25(13-10-23)41-32(21-31(39-41)35(2,3)4)38-34(43)37-29-16-14-26(27-7-5-6-8-28(27)29)24-11-15-30(36-22-24)33(42)40-17-19-44-20-18-40/h5-16,21-22H,17-20H2,1-4H3,(H2,37,38,43).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 604.78 g/mol, XLogP of 7.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[6-(thiomorpholine-4-carbonyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).