[3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate

C33H24F3N5O7 — CID 135029561

IUPAC[3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1C(CNC(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H24F3N5O7/c1-21-28(30(39(38-21)25-10-6-3-7-11-25)48-31(43)23-14-18-27(19-15-23)41(46)47)32(33(34,35)36,24-8-4-2-5-9-24)20-37-29(42)22-12-16-26(17-13-22)40(44)45/h2-19H,20H2,1H3,(H,37,42)
InChIKeyYNXCWZFCFXABAY-UHFFFAOYSA-N
MW659.58 g/mol
LogP6.49
Rot. Bonds10

About [3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate

[3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate (PubChem CID 135029561) has the molecular formula C33H24F3N5O7 and a molecular weight of 659.58 g/mol. Its IUPAC name is [3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate
PubChem CID135029561
Molecular FormulaC33H24F3N5O7
Molecular Weight659.58 g/mol
Exact Mass659.16
IUPAC Name[3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1C(CNC(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C33H24F3N5O7/c1-21-28(30(39(38-21)25-10-6-3-7-11-25)48-31(43)23-14-18-27(19-15-23)41(46)47)32(33(34,35)36,24-8-4-2-5-9-24)20-37-29(42)22-12-16-26(17-13-22)40(44)45/h2-19H,20H2,1H3,(H,37,42)
InChIKeyYNXCWZFCFXABAY-UHFFFAOYSA-N
XLogP6.49
TPSA159.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.58
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate?
The IUPAC name of [3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate (CID 135029561) is [3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate.
What is the SMILES notation for [3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate?
The canonical SMILES for [3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1C(CNC(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate?
The InChIKey is YNXCWZFCFXABAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F3N5O7/c1-21-28(30(39(38-21)25-10-6-3-7-11-25)48-31(43)23-14-18-27(19-15-23)41(46)47)32(33(34,35)36,24-8-4-2-5-9-24)20-37-29(42)22-12-16-26(17-13-22)40(44)45/h2-19H,20H2,1H3,(H,37,42).
What are the key properties of [3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate?
[3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate has a molecular weight of 659.58 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-phenyl-4-[1,1,1-trifluoro-3-[(4-nitrobenzoyl)amino]-2-phenylpropan-2-yl]pyrazol-5-yl] 4-nitrobenzoate is sourced from PubChem (CID 135029561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).