1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea

C19H16ClF3N4O2 — CID 21104974

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea
SMILESO=C(NCC(O)c1ccccc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C19H16ClF3N4O2/c20-13-6-8-14(9-7-13)27-17(19(21,22)23)15(10-25-27)26-18(29)24-11-16(28)12-4-2-1-3-5-12/h1-10,16,28H,11H2,(H2,24,26,29)
InChIKeyWRMFDMUJISQDCR-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.40
Rot. Bonds5

About 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea (PubChem CID 21104974) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea
PubChem CID21104974
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea
SMILESO=C(NCC(O)c1ccccc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C19H16ClF3N4O2/c20-13-6-8-14(9-7-13)27-17(19(21,22)23)15(10-25-27)26-18(29)24-11-16(28)12-4-2-1-3-5-12/h1-10,16,28H,11H2,(H2,24,26,29)
InChIKeyWRMFDMUJISQDCR-UHFFFAOYSA-N
XLogP4.40
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea (CID 21104974) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea is O=C(NCC(O)c1ccccc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea?
The InChIKey is WRMFDMUJISQDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c20-13-6-8-14(9-7-13)27-17(19(21,22)23)15(10-25-27)26-18(29)24-11-16(28)12-4-2-1-3-5-12/h1-10,16,28H,11H2,(H2,24,26,29).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea has a molecular weight of 424.81 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-hydroxy-2-phenylethyl)urea is sourced from PubChem (CID 21104974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).