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

C19H11F9N4O — CID 3793280

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C19H11F9N4O/c20-17(21,22)10-6-11(18(23,24)25)8-12(7-10)30-16(33)31-14-9-29-32(15(14)19(26,27)28)13-4-2-1-3-5-13/h1-9H,(H2,30,31,33)
InChIKeyBIAROGICWOPRFR-UHFFFAOYSA-N
MW482.31 g/mol
LogP6.57
Rot. Bonds3

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea (PubChem CID 3793280) has the molecular formula C19H11F9N4O and a molecular weight of 482.31 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea
PubChem CID3793280
Molecular FormulaC19H11F9N4O
Molecular Weight482.31 g/mol
Exact Mass482.08
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C19H11F9N4O/c20-17(21,22)10-6-11(18(23,24)25)8-12(7-10)30-16(33)31-14-9-29-32(15(14)19(26,27)28)13-4-2-1-3-5-13/h1-9H,(H2,30,31,33)
InChIKeyBIAROGICWOPRFR-UHFFFAOYSA-N
XLogP6.57
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 56.57
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-(trifluoromethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea (CID 3793280) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea?
The InChIKey is BIAROGICWOPRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F9N4O/c20-17(21,22)10-6-11(18(23,24)25)8-12(7-10)30-16(33)31-14-9-29-32(15(14)19(26,27)28)13-4-2-1-3-5-13/h1-9H,(H2,30,31,33).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea has a molecular weight of 482.31 g/mol, XLogP of 6.57, 3 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-(trifluoromethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 3793280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).