N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C17H17ClN6O4 — CID 19528241

IUPACN-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2cnn(Cc3ccccc3Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN6O4/c1-11(23-10-15(24(26)27)17(21-23)28-2)16(25)20-13-7-19-22(9-13)8-12-5-3-4-6-14(12)18/h3-7,9-11H,8H2,1-2H3,(H,20,25)
InChIKeyBXTLHUIZBLNRAX-UHFFFAOYSA-N
MW404.81 g/mol
LogP2.90
Rot. Bonds7

About N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 19528241) has the molecular formula C17H17ClN6O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID19528241
Molecular FormulaC17H17ClN6O4
Molecular Weight404.81 g/mol
Exact Mass404.10
IUPAC NameN-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2cnn(Cc3ccccc3Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN6O4/c1-11(23-10-15(24(26)27)17(21-23)28-2)16(25)20-13-7-19-22(9-13)8-12-5-3-4-6-14(12)18/h3-7,9-11H,8H2,1-2H3,(H,20,25)
InChIKeyBXTLHUIZBLNRAX-UHFFFAOYSA-N
XLogP2.90
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528129
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19528274
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528404
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528373
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528143
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528260
N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19528369
2-(3-methoxy-4-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
CID 19528144
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152
N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528150

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 19528241) is N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(C(C)C(=O)Nc2cnn(Cc3ccccc3Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is BXTLHUIZBLNRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O4/c1-11(23-10-15(24(26)27)17(21-23)28-2)16(25)20-13-7-19-22(9-13)8-12-5-3-4-6-14(12)18/h3-7,9-11H,8H2,1-2H3,(H,20,25).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 404.81 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19528241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).