1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C35H37N7O2 — CID 91358531

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 91358531) has the molecular formula C35H37N7O2 and a molecular weight of 587.73 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 91358531
• Molecular Formula: C35H37N7O2
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.30
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: C/C(=N\C1CC1)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
• InChI: InChI=1S/C35H37N7O2/c1-22-10-14-25(15-11-22)42-33(21-31(41-42)35(3,4)5)40-34(43)39-29-16-17-30(28-9-7-6-8-27(28)29)44-26-18-19-36-32(20-26)38-23(2)37-24-12-13-24/h6-11,14-21,24H,12-13H2,1-5H3,(H,36,37,38)(H2,39,40,43)
• InChIKey: PELBFIBZRQBDMQ-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 105.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 91358531) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is C/C(=N\C1CC1)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is PELBFIBZRQBDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O2/c1-22-10-14-25(15-11-22)42-33(21-31(41-42)35(3,4)5)40-34(43)39-29-16-17-30(28-9-7-6-8-27(28)29)44-26-18-19-36-32(20-26)38-23(2)37-24-12-13-24/h6-11,14-21,24H,12-13H2,1-5H3,(H,36,37,38)(H2,39,40,43).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 587.73 g/mol, XLogP of 8.46, 7 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-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 91358531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).