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

C30H33Cl2N7O4 — CID 71242793

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

1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 71242793) has the molecular formula C30H33Cl2N7O4 and a molecular weight of 626.55 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 71242793
• Molecular Formula: C30H33Cl2N7O4
• Molecular Weight: 626.55 g/mol
• Exact Mass: 625.20
• IUPAC Name: 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
• SMILES: CCCNC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(CO)cc3)c(Cl)c2Cl)ccn1
• InChI: InChI=1S/C30H33Cl2N7O4/c1-5-13-34-28(41)36-24-15-20(12-14-33-24)43-22-11-10-21(26(31)27(22)32)35-29(42)37-25-16-23(30(2,3)4)38-39(25)19-8-6-18(17-40)7-9-19/h6-12,14-16,40H,5,13,17H2,1-4H3,(H2,35,37,42)(H2,33,34,36,41)
• InChIKey: HUZOFUOJJLJFIW-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 142.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea (CID 71242793) is 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea.

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

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

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

The InChIKey is HUZOFUOJJLJFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N7O4/c1-5-13-34-28(41)36-24-15-20(12-14-33-24)43-22-11-10-21(26(31)27(22)32)35-29(42)37-25-16-23(30(2,3)4)38-39(25)19-8-6-18(17-40)7-9-19/h6-12,14-16,40H,5,13,17H2,1-4H3,(H2,35,37,42)(H2,33,34,36,41).

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

1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 626.55 g/mol, XLogP of 7.33, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 71242793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).