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

C32H28N4O4 — CID 4031267

IUPACN-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)n(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C32H28N4O4/c1-40-29-17-8-14-26(20-29)30-22-31(35(33-30)27-15-9-16-28(21-27)36(38)39)32(37)34(23-25-12-6-3-7-13-25)19-18-24-10-4-2-5-11-24/h2-17,20-22H,18-19,23H2,1H3
InChIKeyZTMCPLLWMKGTDY-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.34
Rot. Bonds10

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

N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide (PubChem CID 4031267) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
PubChem CID4031267
Molecular FormulaC32H28N4O4
Molecular Weight532.60 g/mol
Exact Mass532.21
IUPAC NameN-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)n(-c3cccc([N+](=O)[O-])c3)n2)c1
InChIInChI=1S/C32H28N4O4/c1-40-29-17-8-14-26(20-29)30-22-31(35(33-30)27-15-9-16-28(21-27)36(38)39)32(37)34(23-25-12-6-3-7-13-25)19-18-24-10-4-2-5-11-24/h2-17,20-22H,18-19,23H2,1H3
InChIKeyZTMCPLLWMKGTDY-UHFFFAOYSA-N
XLogP6.34
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.34
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-1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42662448
N-benzyl-3-(furan-2-yl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 1053910
N-benzyl-3-(2-fluorophenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3938929
N-benzyl-1-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42662450
N-benzyl-1-(4-methoxyphenyl)-3-phenyl-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3434474
N-benzyl-3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3885248
N-benzyl-3-(2-chlorophenyl)-1-(4-methoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 3371409
N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42662519
3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 4603663
N-benzyl-7-(3-methoxyphenyl)-2-phenyl-N-(2-phenylethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 46079657
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 5254174

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide (CID 4031267) is N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)n(-c3cccc([N+](=O)[O-])c3)n2)c1.
What is the InChIKey of N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The InChIKey is ZTMCPLLWMKGTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4/c1-40-29-17-8-14-26(20-29)30-22-31(35(33-30)27-15-9-16-28(21-27)36(38)39)32(37)34(23-25-12-6-3-7-13-25)19-18-24-10-4-2-5-11-24/h2-17,20-22H,18-19,23H2,1H3.
What are the key properties of N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3-methoxyphenyl)-1-(3-nitrophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4031267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).