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

C19H10F9N5O3 — CID 2808387

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C19H10F9N5O3/c20-17(21,22)9-5-10(18(23,24)25)7-11(6-9)30-16(34)31-14-8-29-32(15(14)19(26,27)28)12-1-3-13(4-2-12)33(35)36/h1-8H,(H2,30,31,34)
InChIKeyIMVLDMIKBFVSIY-UHFFFAOYSA-N
MW527.30 g/mol
LogP6.48
Rot. Bonds4

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea (PubChem CID 2808387) has the molecular formula C19H10F9N5O3 and a molecular weight of 527.30 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
PubChem CID2808387
Molecular FormulaC19H10F9N5O3
Molecular Weight527.30 g/mol
Exact Mass527.06
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C19H10F9N5O3/c20-17(21,22)9-5-10(18(23,24)25)7-11(6-9)30-16(34)31-14-8-29-32(15(14)19(26,27)28)12-1-3-13(4-2-12)33(35)36/h1-8H,(H2,30,31,34)
InChIKeyIMVLDMIKBFVSIY-UHFFFAOYSA-N
XLogP6.48
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.30
LogP ≤ 56.48
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-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea (CID 2808387) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The InChIKey is IMVLDMIKBFVSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F9N5O3/c20-17(21,22)9-5-10(18(23,24)25)7-11(6-9)30-16(34)31-14-8-29-32(15(14)19(26,27)28)12-1-3-13(4-2-12)33(35)36/h1-8H,(H2,30,31,34).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea has a molecular weight of 527.30 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 2808387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).