1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea

C20H15Cl2F3N4O — CID 118715819

IUPAC1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1
InChIInChI=1S/C20H15Cl2F3N4O/c21-12-8-13(22)10-14(9-12)26-18(30)27-17-11-16(19(6-7-19)20(23,24)25)28-29(17)15-4-2-1-3-5-15/h1-5,8-11H,6-7H2,(H2,26,27,30)
InChIKeySLYFIGHKISPIJH-UHFFFAOYSA-N
MW455.27 g/mol
LogP6.42
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea

1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea (PubChem CID 118715819) has the molecular formula C20H15Cl2F3N4O and a molecular weight of 455.27 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea
PubChem CID118715819
Molecular FormulaC20H15Cl2F3N4O
Molecular Weight455.27 g/mol
Exact Mass454.06
IUPAC Name1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1
InChIInChI=1S/C20H15Cl2F3N4O/c21-12-8-13(22)10-14(9-12)26-18(30)27-17-11-16(19(6-7-19)20(23,24)25)28-29(17)15-4-2-1-3-5-15/h1-5,8-11H,6-7H2,(H2,26,27,30)
InChIKeySLYFIGHKISPIJH-UHFFFAOYSA-N
XLogP6.42
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.27
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea (CID 118715819) is 1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea is O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(C2(C(F)(F)F)CC2)nn1-c1ccccc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea?
The InChIKey is SLYFIGHKISPIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N4O/c21-12-8-13(22)10-14(9-12)26-18(30)27-17-11-16(19(6-7-19)20(23,24)25)28-29(17)15-4-2-1-3-5-15/h1-5,8-11H,6-7H2,(H2,26,27,30).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea?
1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea has a molecular weight of 455.27 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[1-phenyl-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea is sourced from PubChem (CID 118715819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).