N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide

C24H22N6O6 — CID 108746046

IUPACN,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C24H22N6O6/c1-3-27(4-2)22(32)19-13-25-29(15-8-6-5-7-9-15)21(19)26-20(31)14-28-23(33)17-11-10-16(30(35)36)12-18(17)24(28)34/h5-13H,3-4,14H2,1-2H3,(H,26,31)
InChIKeyXLOBBWLGHSEEMR-UHFFFAOYSA-N
MW490.48 g/mol
LogP2.50
Rot. Bonds8

About N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide

N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide (PubChem CID 108746046) has the molecular formula C24H22N6O6 and a molecular weight of 490.48 g/mol. Its IUPAC name is N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide
PubChem CID108746046
Molecular FormulaC24H22N6O6
Molecular Weight490.48 g/mol
Exact Mass490.16
IUPAC NameN,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C24H22N6O6/c1-3-27(4-2)22(32)19-13-25-29(15-8-6-5-7-9-15)21(19)26-20(31)14-28-23(33)17-11-10-16(30(35)36)12-18(17)24(28)34/h5-13H,3-4,14H2,1-2H3,(H,26,31)
InChIKeyXLOBBWLGHSEEMR-UHFFFAOYSA-N
XLogP2.50
TPSA147.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide (CID 108746046) is N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide is CCN(CC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide?
The InChIKey is XLOBBWLGHSEEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O6/c1-3-27(4-2)22(32)19-13-25-29(15-8-6-5-7-9-15)21(19)26-20(31)14-28-23(33)17-11-10-16(30(35)36)12-18(17)24(28)34/h5-13H,3-4,14H2,1-2H3,(H,26,31).
What are the key properties of N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide?
N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide has a molecular weight of 490.48 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 108746046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).