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

C18H11F6N5O3 — CID 54283309

IUPAC1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11F6N5O3/c19-17(20,21)14-9-15(18(22,23)24)28(27-14)12-6-4-10(5-7-12)25-16(30)26-11-2-1-3-13(8-11)29(31)32/h1-9H,(H2,25,26,30)
InChIKeyRSIHWIOFJWLZDK-UHFFFAOYSA-N
MW459.31 g/mol
LogP5.46
Rot. Bonds4

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

1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea (PubChem CID 54283309) has the molecular formula C18H11F6N5O3 and a molecular weight of 459.31 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea
PubChem CID54283309
Molecular FormulaC18H11F6N5O3
Molecular Weight459.31 g/mol
Exact Mass459.08
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea
SMILESO=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11F6N5O3/c19-17(20,21)14-9-15(18(22,23)24)28(27-14)12-6-4-10(5-7-12)25-16(30)26-11-2-1-3-13(8-11)29(31)32/h1-9H,(H2,25,26,30)
InChIKeyRSIHWIOFJWLZDK-UHFFFAOYSA-N
XLogP5.46
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.31
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea (CID 54283309) is 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea is O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea?
The InChIKey is RSIHWIOFJWLZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N5O3/c19-17(20,21)14-9-15(18(22,23)24)28(27-14)12-6-4-10(5-7-12)25-16(30)26-11-2-1-3-13(8-11)29(31)32/h1-9H,(H2,25,26,30).
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea?
1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea has a molecular weight of 459.31 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 54283309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).