1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea

C21H21ClF2N4O2 — CID 70816892

IUPAC1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cc(F)c(O)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H21ClF2N4O2/c1-21(2,3)18-10-15(28(27-18)14-6-4-5-12(22)7-14)11-25-20(30)26-13-8-16(23)19(29)17(24)9-13/h4-10,29H,11H2,1-3H3,(H2,25,26,30)
InChIKeyLNVUHXYLPWKDKC-UHFFFAOYSA-N
MW434.87 g/mol
LogP5.13
Rot. Bonds4

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea (PubChem CID 70816892) has the molecular formula C21H21ClF2N4O2 and a molecular weight of 434.87 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
PubChem CID70816892
Molecular FormulaC21H21ClF2N4O2
Molecular Weight434.87 g/mol
Exact Mass434.13
IUPAC Name1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cc(F)c(O)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H21ClF2N4O2/c1-21(2,3)18-10-15(28(27-18)14-6-4-5-12(22)7-14)11-25-20(30)26-13-8-16(23)19(29)17(24)9-13/h4-10,29H,11H2,1-3H3,(H2,25,26,30)
InChIKeyLNVUHXYLPWKDKC-UHFFFAOYSA-N
XLogP5.13
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.87
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea (CID 70816892) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea is CC(C)(C)c1cc(CNC(=O)Nc2cc(F)c(O)c(F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea?
The InChIKey is LNVUHXYLPWKDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2/c1-21(2,3)18-10-15(28(27-18)14-6-4-5-12(22)7-14)11-25-20(30)26-13-8-16(23)19(29)17(24)9-13/h4-10,29H,11H2,1-3H3,(H2,25,26,30).
What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea?
1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea has a molecular weight of 434.87 g/mol, XLogP of 5.13, 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-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(3,5-difluoro-4-hydroxyphenyl)urea is sourced from PubChem (CID 70816892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).