1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea

C21H23ClN4O2 — CID 58851420

IUPAC1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2)n(-c2cccc(CO)c2)n1
InChIInChI=1S/C21H23ClN4O2/c1-21(2,3)18-12-19(24-20(28)23-16-8-5-7-15(22)11-16)26(25-18)17-9-4-6-14(10-17)13-27/h4-12,27H,13H2,1-3H3,(H2,23,24,28)
InChIKeyFIZRLYIBIXFKHS-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.96
Rot. Bonds4

About 1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea

1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea (PubChem CID 58851420) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea
PubChem CID58851420
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2)n(-c2cccc(CO)c2)n1
InChIInChI=1S/C21H23ClN4O2/c1-21(2,3)18-12-19(24-20(28)23-16-8-5-7-15(22)11-16)26(25-18)17-9-4-6-14(10-17)13-27/h4-12,27H,13H2,1-3H3,(H2,23,24,28)
InChIKeyFIZRLYIBIXFKHS-UHFFFAOYSA-N
XLogP4.96
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.96
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-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea (CID 58851420) is 1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2)n(-c2cccc(CO)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea?
The InChIKey is FIZRLYIBIXFKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-21(2,3)18-12-19(24-20(28)23-16-8-5-7-15(22)11-16)26(25-18)17-9-4-6-14(10-17)13-27/h4-12,27H,13H2,1-3H3,(H2,23,24,28).
What are the key properties of 1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea?
1-[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea has a molecular weight of 398.89 g/mol, XLogP of 4.96, 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-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 58851420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).