1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea

C28H29Cl2N7O3 — CID 53472223

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 53472223) has the molecular formula C28H29Cl2N7O3 and a molecular weight of 582.49 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 53472223
• Molecular Formula: C28H29Cl2N7O3
• Molecular Weight: 582.49 g/mol
• Exact Mass: 581.17
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
• SMILES: CNC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c(Cl)c2Cl)ccn1
• InChI: InChI=1S/C28H29Cl2N7O3/c1-16-6-8-17(9-7-16)37-23(15-21(36-37)28(2,3)4)35-27(39)33-19-10-11-20(25(30)24(19)29)40-18-12-13-32-22(14-18)34-26(38)31-5/h6-15H,1-5H3,(H2,33,35,39)(H2,31,32,34,38)
• InChIKey: DVERJTHQZPGXQN-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 122.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
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-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea (CID 53472223) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea is CNC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c(Cl)c2Cl)ccn1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is DVERJTHQZPGXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N7O3/c1-16-6-8-17(9-7-16)37-23(15-21(36-37)28(2,3)4)35-27(39)33-19-10-11-20(25(30)24(19)29)40-18-12-13-32-22(14-18)34-26(38)31-5/h6-15H,1-5H3,(H2,33,35,39)(H2,31,32,34,38).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 582.49 g/mol, XLogP of 7.37, 6 rotatable bonds, 4 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-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 53472223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).