N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide

C21H22N4O5 — CID 86972613

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide
SMILESCOc1cc(CCc2cc(NC(=O)c3cccc(C)c3[N+](=O)[O-])n[nH]2)cc(OC)c1
InChIInChI=1S/C21H22N4O5/c1-13-5-4-6-18(20(13)25(27)28)21(26)22-19-11-15(23-24-19)8-7-14-9-16(29-2)12-17(10-14)30-3/h4-6,9-12H,7-8H2,1-3H3,(H2,22,23,24,26)
InChIKeyIZDJUDPLPOSLKG-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.68
Rot. Bonds8

About N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide (PubChem CID 86972613) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide
PubChem CID86972613
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide
SMILESCOc1cc(CCc2cc(NC(=O)c3cccc(C)c3[N+](=O)[O-])n[nH]2)cc(OC)c1
InChIInChI=1S/C21H22N4O5/c1-13-5-4-6-18(20(13)25(27)28)21(26)22-19-11-15(23-24-19)8-7-14-9-16(29-2)12-17(10-14)30-3/h4-6,9-12H,7-8H2,1-3H3,(H2,22,23,24,26)
InChIKeyIZDJUDPLPOSLKG-UHFFFAOYSA-N
XLogP3.68
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
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-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 86972575
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3,3-dimethylbutanamide
CID 86972583
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide
CID 83092359
4-(hydroxymethyl)-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]benzamide
CID 66589783
4-acetyl-N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 86972590
2-amino-3-methoxy-N-(5-propyl-1H-pyrazol-3-yl)benzamide
CID 104616207
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
2-hydroxy-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 60975112
3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide
CID 13267889
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-4-[(3S)-3,5-dimethylpiperazin-1-yl]benzamide
CID 130413665
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889390
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]formamide
CID 156742460

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide (CID 86972613) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide is COc1cc(CCc2cc(NC(=O)c3cccc(C)c3[N+](=O)[O-])n[nH]2)cc(OC)c1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide?
The InChIKey is IZDJUDPLPOSLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-13-5-4-6-18(20(13)25(27)28)21(26)22-19-11-15(23-24-19)8-7-14-9-16(29-2)12-17(10-14)30-3/h4-6,9-12H,7-8H2,1-3H3,(H2,22,23,24,26).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide has a molecular weight of 410.43 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 86972613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).