1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea

C25H23F3N4O2 — CID 11853188

IUPAC1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2F)n(-c2cc(CO)c3ccccc3c2)n1
InChIInChI=1S/C25H23F3N4O2/c1-25(2,3)21-12-22(30-24(34)29-20-11-16(26)10-19(27)23(20)28)32(31-21)17-8-14-6-4-5-7-18(14)15(9-17)13-33/h4-12,33H,13H2,1-3H3,(H2,29,30,34)
InChIKeyOITBQTNWFOGCPU-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.88
Rot. Bonds4

About 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea

1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea (PubChem CID 11853188) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea
PubChem CID11853188
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2F)n(-c2cc(CO)c3ccccc3c2)n1
InChIInChI=1S/C25H23F3N4O2/c1-25(2,3)21-12-22(30-24(34)29-20-11-16(26)10-19(27)23(20)28)32(31-21)17-8-14-6-4-5-7-18(14)15(9-17)13-33/h4-12,33H,13H2,1-3H3,(H2,29,30,34)
InChIKeyOITBQTNWFOGCPU-UHFFFAOYSA-N
XLogP5.88
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea (CID 11853188) is 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2F)n(-c2cc(CO)c3ccccc3c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea?
The InChIKey is OITBQTNWFOGCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-25(2,3)21-12-22(30-24(34)29-20-11-16(26)10-19(27)23(20)28)32(31-21)17-8-14-6-4-5-7-18(14)15(9-17)13-33/h4-12,33H,13H2,1-3H3,(H2,29,30,34).
What are the key properties of 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea?
1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea has a molecular weight of 468.48 g/mol, XLogP of 5.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(2,3,5-trifluorophenyl)urea is sourced from PubChem (CID 11853188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).