1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea

C21H18F6N4O — CID 2808000

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea
SMILESCCCc1c(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnn1-c1ccccc1
InChIInChI=1S/C21H18F6N4O/c1-2-6-18-17(12-28-31(18)16-7-4-3-5-8-16)30-19(32)29-15-10-13(20(22,23)24)9-14(11-15)21(25,26)27/h3-5,7-12H,2,6H2,1H3,(H2,29,30,32)
InChIKeyUSYCYICOSDCREL-UHFFFAOYSA-N
MW456.39 g/mol
LogP6.51
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea (PubChem CID 2808000) has the molecular formula C21H18F6N4O and a molecular weight of 456.39 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea
PubChem CID2808000
Molecular FormulaC21H18F6N4O
Molecular Weight456.39 g/mol
Exact Mass456.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea
SMILESCCCc1c(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnn1-c1ccccc1
InChIInChI=1S/C21H18F6N4O/c1-2-6-18-17(12-28-31(18)16-7-4-3-5-8-16)30-19(32)29-15-10-13(20(22,23)24)9-14(11-15)21(25,26)27/h3-5,7-12H,2,6H2,1H3,(H2,29,30,32)
InChIKeyUSYCYICOSDCREL-UHFFFAOYSA-N
XLogP6.51
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea (CID 2808000) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea is CCCc1c(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnn1-c1ccccc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea?
The InChIKey is USYCYICOSDCREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O/c1-2-6-18-17(12-28-31(18)16-7-4-3-5-8-16)30-19(32)29-15-10-13(20(22,23)24)9-14(11-15)21(25,26)27/h3-5,7-12H,2,6H2,1H3,(H2,29,30,32).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea has a molecular weight of 456.39 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea is sourced from PubChem (CID 2808000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).