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

C20H17ClN4O5 — CID 19528150

IUPACN-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17ClN4O5/c1-12(24-11-17(25(28)29)20(23-24)30-2)19(27)22-16-9-8-14(21)10-15(16)18(26)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,27)
InChIKeySNRVZNIQIPZOJQ-UHFFFAOYSA-N
MW428.83 g/mol
LogP3.88
Rot. Bonds7

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

N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 19528150) has the molecular formula C20H17ClN4O5 and a molecular weight of 428.83 g/mol. Its IUPAC name is N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID19528150
Molecular FormulaC20H17ClN4O5
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC NameN-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17ClN4O5/c1-12(24-11-17(25(28)29)20(23-24)30-2)19(27)22-16-9-8-14(21)10-15(16)18(26)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,27)
InChIKeySNRVZNIQIPZOJQ-UHFFFAOYSA-N
XLogP3.88
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562420
methyl 2-[[[(2R)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]carbamoylamino]benzoate
CID 42561442
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528143
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528129
3-chloro-N-[4-[(Z)-N-[[(2S)-2-(3-methoxy-4-nitropyrazol-1-yl)propanoyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6859512
N-(4-chloro-2-nitrophenyl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538442
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528373
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528241
N-(2-benzoyl-4-chlorophenyl)-2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]propanamide
CID 19535673
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528260
1-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2955227

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 19528150) is N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(C(C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is SNRVZNIQIPZOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5/c1-12(24-11-17(25(28)29)20(23-24)30-2)19(27)22-16-9-8-14(21)10-15(16)18(26)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,27).
What are the key properties of N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 428.83 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19528150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).