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

C25H24F2N4O2 — CID 11853193

IUPAC1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2)n(-c2cc(CO)c3ccccc3c2)n1
InChIInChI=1S/C25H24F2N4O2/c1-25(2,3)22-13-23(29-24(33)28-19-11-17(26)10-18(27)12-19)31(30-22)20-8-15-6-4-5-7-21(15)16(9-20)14-32/h4-13,32H,14H2,1-3H3,(H2,28,29,33)
InChIKeyOURYUCIZKMAMDQ-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.74
Rot. Bonds4

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

1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea (PubChem CID 11853193) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
PubChem CID11853193
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2)n(-c2cc(CO)c3ccccc3c2)n1
InChIInChI=1S/C25H24F2N4O2/c1-25(2,3)22-13-23(29-24(33)28-19-11-17(26)10-18(27)12-19)31(30-22)20-8-15-6-4-5-7-21(15)16(9-20)14-32/h4-13,32H,14H2,1-3H3,(H2,28,29,33)
InChIKeyOURYUCIZKMAMDQ-UHFFFAOYSA-N
XLogP5.74
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-(3,5-difluorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea (CID 11853193) is 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cc(F)cc(F)c2)n(-c2cc(CO)c3ccccc3c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea?
The InChIKey is OURYUCIZKMAMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-25(2,3)22-13-23(29-24(33)28-19-11-17(26)10-18(27)12-19)31(30-22)20-8-15-6-4-5-7-21(15)16(9-20)14-32/h4-13,32H,14H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea?
1-[3-tert-butyl-1-[4-(hydroxymethyl)naphthalen-2-yl]pyrazol-5-yl]-3-(3,5-difluorophenyl)urea has a molecular weight of 450.49 g/mol, XLogP of 5.74, 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-(3,5-difluorophenyl)urea is sourced from PubChem (CID 11853193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).