N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

C20H17ClN4O4 — CID 19562420

IUPACN-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H17ClN4O4/c1-13(11-24-12-16(10-22-24)25(28)29)20(27)23-18-8-7-15(21)9-17(18)19(26)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,23,27)
InChIKeyBSBKECYJMTZOEL-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.95
Rot. Bonds7

About N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19562420) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19562420
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H17ClN4O4/c1-13(11-24-12-16(10-22-24)25(28)29)20(27)23-18-8-7-15(21)9-17(18)19(26)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,23,27)
InChIKeyBSBKECYJMTZOEL-UHFFFAOYSA-N
XLogP3.95
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
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-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562450
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528150
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-methylpentanamide
CID 879686
N,1-dimethyl-4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxamide
CID 19564157
N-(2-benzoyl-4-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 1354566
2-[4-[(2-benzoyl-4-chlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500505
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-methylpyrazol-1-yl)propanamide
CID 19543953
N-(2-benzoyl-4-chlorophenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1124589
N-(2-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
N-(2-benzoyl-4-chlorophenyl)-2-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19535373

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (CID 19562420) is N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is CC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is BSBKECYJMTZOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-13(11-24-12-16(10-22-24)25(28)29)20(27)23-18-8-7-15(21)9-17(18)19(26)14-5-3-2-4-6-14/h2-10,12-13H,11H2,1H3,(H,23,27).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 412.83 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19562420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).