N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide

C29H24N4O4 — CID 1053910

IUPACN-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
SMILESO=C(c1cc(-c2ccco2)nn1-c1cccc([N+](=O)[O-])c1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H24N4O4/c34-29(31(21-23-11-5-2-6-12-23)17-16-22-9-3-1-4-10-22)27-20-26(28-15-8-18-37-28)30-32(27)24-13-7-14-25(19-24)33(35)36/h1-15,18-20H,16-17,21H2
InChIKeyOFABJDQEFXQUDB-UHFFFAOYSA-N
MW492.54 g/mol
LogP5.93
Rot. Bonds9

About N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide

N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide (PubChem CID 1053910) has the molecular formula C29H24N4O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
PubChem CID1053910
Molecular FormulaC29H24N4O4
Molecular Weight492.54 g/mol
Exact Mass492.18
IUPAC NameN-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
SMILESO=C(c1cc(-c2ccco2)nn1-c1cccc([N+](=O)[O-])c1)N(CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H24N4O4/c34-29(31(21-23-11-5-2-6-12-23)17-16-22-9-3-1-4-10-22)27-20-26(28-15-8-18-37-28)30-32(27)24-13-7-14-25(19-24)33(35)36/h1-15,18-20H,16-17,21H2
InChIKeyOFABJDQEFXQUDB-UHFFFAOYSA-N
XLogP5.93
TPSA94.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3938929
N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 4031267
N-benzyl-3-(furan-2-yl)-N-(2-hydroxyethyl)-1-phenylpyrazole-5-carboxamide
CID 78855267
N-benzyl-N-[2-(dimethylamino)ethyl]-3-(furan-2-yl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 1053873
3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-pyridin-2-ylethyl)pyrazole-5-carboxamide
CID 5041268
N-benzyl-1-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3-(furan-2-yl)pyrazole-5-carboxamide
CID 1053760
N,N-diethyl-3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4234199
1-(3-chlorophenyl)-N-(2-cyanoethyl)-3-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 3327558
[3-(furan-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4266210
N-cyclohexyl-3-(furan-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 1053894
3-(furan-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 6961782
N-benzyl-1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42662448

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide (CID 1053910) is N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide is O=C(c1cc(-c2ccco2)nn1-c1cccc([N+](=O)[O-])c1)N(CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The InChIKey is OFABJDQEFXQUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c34-29(31(21-23-11-5-2-6-12-23)17-16-22-9-3-1-4-10-22)27-20-26(28-15-8-18-37-28)30-32(27)24-13-7-14-25(19-24)33(35)36/h1-15,18-20H,16-17,21H2.
What are the key properties of N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 1053910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).