5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide

C25H24N4O4 — CID 70610554

IUPAC5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)N(c3ccccc3)[N+](=O)[O-])CC2CCc2ccccc2)cc1
InChIInChI=1S/C25H24N4O4/c1-33-23-16-14-20(15-17-23)24-21(13-12-19-8-4-2-5-9-19)18-27(26-24)25(30)28(29(31)32)22-10-6-3-7-11-22/h2-11,14-17,21H,12-13,18H2,1H3
InChIKeyQCTDBUPXJHMGER-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.78
Rot. Bonds7

About 5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide

5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 70610554) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID70610554
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)N(c3ccccc3)[N+](=O)[O-])CC2CCc2ccccc2)cc1
InChIInChI=1S/C25H24N4O4/c1-33-23-16-14-20(15-17-23)24-21(13-12-19-8-4-2-5-9-19)18-27(26-24)25(30)28(29(31)32)22-10-6-3-7-11-22/h2-11,14-17,21H,12-13,18H2,1H3
InChIKeyQCTDBUPXJHMGER-UHFFFAOYSA-N
XLogP4.78
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide (CID 70610554) is 5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide is COc1ccc(C2=NN(C(=O)N(c3ccccc3)[N+](=O)[O-])CC2CCc2ccccc2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is QCTDBUPXJHMGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-33-23-16-14-20(15-17-23)24-21(13-12-19-8-4-2-5-9-19)18-27(26-24)25(30)28(29(31)32)22-10-6-3-7-11-22/h2-11,14-17,21H,12-13,18H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70610554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).