1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea

C19H15ClF4N4O — CID 21104969

IUPAC1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1ccc(F)cc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C19H15ClF4N4O/c20-13-3-7-15(8-4-13)28-17(19(22,23)24)16(11-26-28)27-18(29)25-10-9-12-1-5-14(21)6-2-12/h1-8,11H,9-10H2,(H2,25,27,29)
InChIKeyODHBVULFWYAORD-UHFFFAOYSA-N
MW426.80 g/mol
LogP5.05
Rot. Bonds5

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

1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 21104969) has the molecular formula C19H15ClF4N4O and a molecular weight of 426.80 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID21104969
Molecular FormulaC19H15ClF4N4O
Molecular Weight426.80 g/mol
Exact Mass426.09
IUPAC Name1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1ccc(F)cc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C19H15ClF4N4O/c20-13-3-7-15(8-4-13)28-17(19(22,23)24)16(11-26-28)27-18(29)25-10-9-12-1-5-14(21)6-2-12/h1-8,11H,9-10H2,(H2,25,27,29)
InChIKeyODHBVULFWYAORD-UHFFFAOYSA-N
XLogP5.05
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.80
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea (CID 21104969) is 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea is O=C(NCCc1ccc(F)cc1)Nc1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.
What is the InChIKey of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is ODHBVULFWYAORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4N4O/c20-13-3-7-15(8-4-13)28-17(19(22,23)24)16(11-26-28)27-18(29)25-10-9-12-1-5-14(21)6-2-12/h1-8,11H,9-10H2,(H2,25,27,29).
What are the key properties of 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea?
1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 426.80 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 21104969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).