1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

C22H22ClF3N4O2 — CID 18449838

IUPAC1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(C(O)C(F)(F)F)c2)n1
InChIInChI=1S/C22H22ClF3N4O2/c1-21(2,3)17-12-18(28-20(32)27-15-9-7-14(23)8-10-15)30(29-17)16-6-4-5-13(11-16)19(31)22(24,25)26/h4-12,19,31H,1-3H3,(H2,27,28,32)
InChIKeyFQRFOIJFHDKGPC-UHFFFAOYSA-N
MW466.89 g/mol
LogP6.06
Rot. Bonds4

About 1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 18449838) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
PubChem CID18449838
Molecular FormulaC22H22ClF3N4O2
Molecular Weight466.89 g/mol
Exact Mass466.14
IUPAC Name1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(C(O)C(F)(F)F)c2)n1
InChIInChI=1S/C22H22ClF3N4O2/c1-21(2,3)17-12-18(28-20(32)27-15-9-7-14(23)8-10-15)30(29-17)16-6-4-5-13(11-16)19(31)22(24,25)26/h4-12,19,31H,1-3H3,(H2,27,28,32)
InChIKeyFQRFOIJFHDKGPC-UHFFFAOYSA-N
XLogP6.06
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 56.06
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-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 18449838) is 1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(C(O)C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The InChIKey is FQRFOIJFHDKGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2/c1-21(2,3)17-12-18(28-20(32)27-15-9-7-14(23)8-10-15)30(29-17)16-6-4-5-13(11-16)19(31)22(24,25)26/h4-12,19,31H,1-3H3,(H2,27,28,32).
What are the key properties of 1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
1-[3-tert-butyl-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 466.89 g/mol, XLogP of 6.06, 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-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 18449838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).