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

C17H17ClN6O5 — CID 19528373

IUPACN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN6O5/c1-11(23-9-15(24(26)27)17(21-23)28-2)16(25)20-13-7-19-22(8-13)10-29-14-5-3-4-12(18)6-14/h3-9,11H,10H2,1-2H3,(H,20,25)
InChIKeyIYLPIOCZRAEAGY-UHFFFAOYSA-N
MW420.81 g/mol
LogP2.89
Rot. Bonds8

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 19528373) has the molecular formula C17H17ClN6O5 and a molecular weight of 420.81 g/mol. Its IUPAC name is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID19528373
Molecular FormulaC17H17ClN6O5
Molecular Weight420.81 g/mol
Exact Mass420.09
IUPAC NameN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN6O5/c1-11(23-9-15(24(26)27)17(21-23)28-2)16(25)20-13-7-19-22(8-13)10-29-14-5-3-4-12(18)6-14/h3-9,11H,10H2,1-2H3,(H,20,25)
InChIKeyIYLPIOCZRAEAGY-UHFFFAOYSA-N
XLogP2.89
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558234
2-(3-methoxy-4-nitropyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19528274
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528129
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528404
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528241
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263192
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539977
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide
CID 19535896
3-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-methylpropanamide
CID 19566294
N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19528369
1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
CID 19445498
2-(3-methoxy-4-nitropyrazol-1-yl)-N-octadecylpropanamide
CID 19528152

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 19528373) is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(C(C)C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is IYLPIOCZRAEAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O5/c1-11(23-9-15(24(26)27)17(21-23)28-2)16(25)20-13-7-19-22(8-13)10-29-14-5-3-4-12(18)6-14/h3-9,11H,10H2,1-2H3,(H,20,25).
What are the key properties of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 420.81 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19528373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).