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

C18H14F4N4O — CID 2810694

IUPAC1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea
SMILESCn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccccc1
InChIInChI=1S/C18H14F4N4O/c1-26-16(24-17(27)23-13-5-3-2-4-6-13)14(15(25-26)18(20,21)22)11-7-9-12(19)10-8-11/h2-10H,1H3,(H2,23,24,27)
InChIKeyNDISQZHTWIHTFX-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.89
Rot. Bonds3

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

1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea (PubChem CID 2810694) has the molecular formula C18H14F4N4O and a molecular weight of 378.33 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea
PubChem CID2810694
Molecular FormulaC18H14F4N4O
Molecular Weight378.33 g/mol
Exact Mass378.11
IUPAC Name1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea
SMILESCn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccccc1
InChIInChI=1S/C18H14F4N4O/c1-26-16(24-17(27)23-13-5-3-2-4-6-13)14(15(25-26)18(20,21)22)11-7-9-12(19)10-8-11/h2-10H,1H3,(H2,23,24,27)
InChIKeyNDISQZHTWIHTFX-UHFFFAOYSA-N
XLogP4.89
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea?
The IUPAC name of 1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea (CID 2810694) is 1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea is Cn1nc(C(F)(F)F)c(-c2ccc(F)cc2)c1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea?
The InChIKey is NDISQZHTWIHTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N4O/c1-26-16(24-17(27)23-13-5-3-2-4-6-13)14(15(25-26)18(20,21)22)11-7-9-12(19)10-8-11/h2-10H,1H3,(H2,23,24,27).
What are the key properties of 1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea?
1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea has a molecular weight of 378.33 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-phenylurea is sourced from PubChem (CID 2810694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).