3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide

C20H21N5O3 — CID 51328735

IUPAC3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C20H21N5O3/c26-20(10-12-21-18-4-1-2-5-19(18)25(27)28)22-14-16-6-8-17(9-7-16)15-24-13-3-11-23-24/h1-9,11,13,21H,10,12,14-15H2,(H,22,26)
InChIKeyUFZOGUQFVLCQEV-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.96
Rot. Bonds9

About 3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide

3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 51328735) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID51328735
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C20H21N5O3/c26-20(10-12-21-18-4-1-2-5-19(18)25(27)28)22-14-16-6-8-17(9-7-16)15-24-13-3-11-23-24/h1-9,11,13,21H,10,12,14-15H2,(H,22,26)
InChIKeyUFZOGUQFVLCQEV-UHFFFAOYSA-N
XLogP2.96
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.96
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-[(4-methylphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 16797640
3-(2-nitroanilino)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 46521303
4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 27053390
2-(2-nitrophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 41419267
3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 56515868
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(2-nitroanilino)propanamide
CID 55891492
2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 47125027
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(2-nitroanilino)propanamide
CID 87043595
3-(2-nitroanilino)-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 46466120
N-benzyl-3-[(2-methyl-8-nitroquinolin-4-yl)amino]propanamide
CID 133437017
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide (CID 51328735) is 3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide is O=C(CCNc1ccccc1[N+](=O)[O-])NCc1ccc(Cn2cccn2)cc1.
What is the InChIKey of 3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is UFZOGUQFVLCQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c26-20(10-12-21-18-4-1-2-5-19(18)25(27)28)22-14-16-6-8-17(9-7-16)15-24-13-3-11-23-24/h1-9,11,13,21H,10,12,14-15H2,(H,22,26).
What are the key properties of 3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide?
3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 379.42 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroanilino)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 51328735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).