1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea

C24H19F4N5O — CID 42685008

IUPAC1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESNc1c(NC(=O)NCc2ccc(F)cc2)c(-c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19F4N5O/c25-18-10-6-15(7-11-18)14-30-23(34)31-21-20(16-4-2-1-3-5-16)32-33(22(21)29)19-12-8-17(9-13-19)24(26,27)28/h1-13H,14,29H2,(H2,30,31,34)
InChIKeyXSVRQYAWVMLJNN-UHFFFAOYSA-N
MW469.44 g/mol
LogP5.60
Rot. Bonds5

About 1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea

1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 42685008) has the molecular formula C24H19F4N5O and a molecular weight of 469.44 g/mol. Its IUPAC name is 1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID42685008
Molecular FormulaC24H19F4N5O
Molecular Weight469.44 g/mol
Exact Mass469.15
IUPAC Name1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESNc1c(NC(=O)NCc2ccc(F)cc2)c(-c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19F4N5O/c25-18-10-6-15(7-11-18)14-30-23(34)31-21-20(16-4-2-1-3-5-16)32-33(22(21)29)19-12-8-17(9-13-19)24(26,27)28/h1-13H,14,29H2,(H2,30,31,34)
InChIKeyXSVRQYAWVMLJNN-UHFFFAOYSA-N
XLogP5.60
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea (CID 42685008) is 1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea is Nc1c(NC(=O)NCc2ccc(F)cc2)c(-c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is XSVRQYAWVMLJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O/c25-18-10-6-15(7-11-18)14-30-23(34)31-21-20(16-4-2-1-3-5-16)32-33(22(21)29)19-12-8-17(9-13-19)24(26,27)28/h1-13H,14,29H2,(H2,30,31,34).
What are the key properties of 1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 469.44 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 42685008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).