1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea

C20H16ClF3N4O2 — CID 162669617

IUPAC1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(C2CC2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16ClF3N4O2/c21-13-3-5-14(6-4-13)25-19(29)26-18-11-17(12-1-2-12)27-28(18)15-7-9-16(10-8-15)30-20(22,23)24/h3-12H,1-2H2,(H2,25,26,29)
InChIKeyIKHYIIGAEFURJJ-UHFFFAOYSA-N
MW436.82 g/mol
LogP5.95
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea

1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea (PubChem CID 162669617) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea
PubChem CID162669617
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(C2CC2)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H16ClF3N4O2/c21-13-3-5-14(6-4-13)25-19(29)26-18-11-17(12-1-2-12)27-28(18)15-7-9-16(10-8-15)30-20(22,23)24/h3-12H,1-2H2,(H2,25,26,29)
InChIKeyIKHYIIGAEFURJJ-UHFFFAOYSA-N
XLogP5.95
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea (CID 162669617) is 1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cc(C2CC2)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea?
The InChIKey is IKHYIIGAEFURJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c21-13-3-5-14(6-4-13)25-19(29)26-18-11-17(12-1-2-12)27-28(18)15-7-9-16(10-8-15)30-20(22,23)24/h3-12H,1-2H2,(H2,25,26,29).
What are the key properties of 1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea?
1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea has a molecular weight of 436.82 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 162669617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).