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

C18H13F5N4O — CID 2810695

IUPAC1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H13F5N4O/c1-27-16(25-17(28)24-13-8-6-12(20)7-9-13)14(15(26-27)18(21,22)23)10-2-4-11(19)5-3-10/h2-9H,1H3,(H2,24,25,28)
InChIKeyBJWCFFZTMUBHLH-UHFFFAOYSA-N
MW396.32 g/mol
LogP5.03
Rot. Bonds3

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

1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea (PubChem CID 2810695) has the molecular formula C18H13F5N4O and a molecular weight of 396.32 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
PubChem CID2810695
Molecular FormulaC18H13F5N4O
Molecular Weight396.32 g/mol
Exact Mass396.10
IUPAC Name1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C18H13F5N4O/c1-27-16(25-17(28)24-13-8-6-12(20)7-9-13)14(15(26-27)18(21,22)23)10-2-4-11(19)5-3-10/h2-9H,1H3,(H2,24,25,28)
InChIKeyBJWCFFZTMUBHLH-UHFFFAOYSA-N
XLogP5.03
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea (CID 2810695) is 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea is Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The InChIKey is BJWCFFZTMUBHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N4O/c1-27-16(25-17(28)24-13-8-6-12(20)7-9-13)14(15(26-27)18(21,22)23)10-2-4-11(19)5-3-10/h2-9H,1H3,(H2,24,25,28).
What are the key properties of 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea has a molecular weight of 396.32 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 2810695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).