1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea

C35H33N5O3 — CID 22217882

About 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea (PubChem CID 22217882) has the molecular formula C35H33N5O3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea
• PubChem CID: 22217882
• Molecular Formula: C35H33N5O3
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.26
• IUPAC Name: 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(Cc4ccco4)c(O)c3)c3ccccc23)cn1
• InChI: InChI=1S/C35H33N5O3/c1-22-11-14-25(21-36-22)40-33(20-32(39-40)35(2,3)4)38-34(42)37-30-16-15-27(28-9-5-6-10-29(28)30)23-12-13-24(31(41)19-23)18-26-8-7-17-43-26/h5-17,19-21,41H,18H2,1-4H3,(H2,37,38,42)
• InChIKey: XFJUDEHDAGOXMR-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 105.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea (CID 22217882) is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-c3ccc(Cc4ccco4)c(O)c3)c3ccccc23)cn1.

What is the InChIKey of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea?

The InChIKey is XFJUDEHDAGOXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O3/c1-22-11-14-25(21-36-22)40-33(20-32(39-40)35(2,3)4)38-34(42)37-30-16-15-27(28-9-5-6-10-29(28)30)23-12-13-24(31(41)19-23)18-26-8-7-17-43-26/h5-17,19-21,41H,18H2,1-4H3,(H2,37,38,42).

What are the key properties of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea has a molecular weight of 571.68 g/mol, XLogP of 8.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[4-[4-(furan-2-ylmethyl)-3-hydroxyphenyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).