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

C17H17ClN6O4 — CID 19539977

IUPACN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2cnn(COc3cccc(Cl)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN6O4/c1-12-16(24(26)27)10-22(21-12)6-5-17(25)20-14-8-19-23(9-14)11-28-15-4-2-3-13(18)7-15/h2-4,7-10H,5-6,11H2,1H3,(H,20,25)
InChIKeyMNLZTUZWXUUMLJ-UHFFFAOYSA-N
MW404.81 g/mol
LogP3.01
Rot. Bonds8

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19539977) has the molecular formula C17H17ClN6O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19539977
Molecular FormulaC17H17ClN6O4
Molecular Weight404.81 g/mol
Exact Mass404.10
IUPAC NameN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2cnn(COc3cccc(Cl)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN6O4/c1-12-16(24(26)27)10-22(21-12)6-5-17(25)20-14-8-19-23(9-14)11-28-15-4-2-3-13(18)7-15/h2-4,7-10H,5-6,11H2,1H3,(H,20,25)
InChIKeyMNLZTUZWXUUMLJ-UHFFFAOYSA-N
XLogP3.01
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.01
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-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558234
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263192
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide
CID 19561582
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]acetamide
CID 19517324
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528373
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide
CID 19551897
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19410012
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408602
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262105
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539828
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19281175
4-chloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481728

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide (CID 19539977) is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(CCC(=O)Nc2cnn(COc3cccc(Cl)c3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is MNLZTUZWXUUMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O4/c1-12-16(24(26)27)10-22(21-12)6-5-17(25)20-14-8-19-23(9-14)11-28-15-4-2-3-13(18)7-15/h2-4,7-10H,5-6,11H2,1H3,(H,20,25).
What are the key properties of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 404.81 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19539977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).