1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide

C21H13F3N4O5 — CID 1011985

IUPAC1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
SMILESO=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1cc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C21H13F3N4O5/c22-21(23,24)15-9-19(29)33-17-8-13(6-7-14(15)17)25-20(30)16-10-18(28(31)32)26-27(16)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,25,30)
InChIKeyVKWAEOKHILHVPG-UHFFFAOYSA-N
MW458.35 g/mol
LogP4.22
Rot. Bonds5

About 1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide

1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide (PubChem CID 1011985) has the molecular formula C21H13F3N4O5 and a molecular weight of 458.35 g/mol. Its IUPAC name is 1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
PubChem CID1011985
Molecular FormulaC21H13F3N4O5
Molecular Weight458.35 g/mol
Exact Mass458.08
IUPAC Name1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide
SMILESO=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1cc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C21H13F3N4O5/c22-21(23,24)15-9-19(29)33-17-8-13(6-7-14(15)17)25-20(30)16-10-18(28(31)32)26-27(16)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,25,30)
InChIKeyVKWAEOKHILHVPG-UHFFFAOYSA-N
XLogP4.22
TPSA120.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide (CID 1011985) is 1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide is O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1cc([N+](=O)[O-])nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
The InChIKey is VKWAEOKHILHVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O5/c22-21(23,24)15-9-19(29)33-17-8-13(6-7-14(15)17)25-20(30)16-10-18(28(31)32)26-27(16)11-12-4-2-1-3-5-12/h1-10H,11H2,(H,25,30).
What are the key properties of 1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide?
1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide has a molecular weight of 458.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-nitro-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 1011985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).