N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C18H22N6O5 — CID 6108815

IUPACN-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESC/C(=N/NC(=O)C(C)n1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C18H22N6O5/c1-10(14-5-7-15(8-6-14)29-9-16(19)25)20-21-18(26)13(4)23-12(3)17(24(27)28)11(2)22-23/h5-8,13H,9H2,1-4H3,(H2,19,25)(H,21,26)/b20-10-
InChIKeyTZIINHOWTVNJHE-JMIUGGIZSA-N
MW402.41 g/mol
LogP1.37
Rot. Bonds8

About N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 6108815) has the molecular formula C18H22N6O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID6108815
Molecular FormulaC18H22N6O5
Molecular Weight402.41 g/mol
Exact Mass402.17
IUPAC NameN-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESC/C(=N/NC(=O)C(C)n1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C18H22N6O5/c1-10(14-5-7-15(8-6-14)29-9-16(19)25)20-21-18(26)13(4)23-12(3)17(24(27)28)11(2)22-23/h5-8,13H,9H2,1-4H3,(H2,19,25)(H,21,26)/b20-10-
InChIKeyTZIINHOWTVNJHE-JMIUGGIZSA-N
XLogP1.37
TPSA154.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 6108815) is N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is C/C(=N/NC(=O)C(C)n1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCC(N)=O)cc1.
What is the InChIKey of N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is TZIINHOWTVNJHE-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H22N6O5/c1-10(14-5-7-15(8-6-14)29-9-16(19)25)20-21-18(26)13(4)23-12(3)17(24(27)28)11(2)22-23/h5-8,13H,9H2,1-4H3,(H2,19,25)(H,21,26)/b20-10-.
What are the key properties of N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 402.41 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 6108815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).