2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide

C24H26FN5O5 — CID 4187459

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide
SMILESCOc1cc(C(C)=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H26FN5O5/c1-14(26-27-24(31)17(4)29-16(3)23(30(32)33)15(2)28-29)19-8-11-21(22(12-19)34-5)35-13-18-6-9-20(25)10-7-18/h6-12,17H,13H2,1-5H3,(H,27,31)
InChIKeyBKZWJMDMXZHGAC-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.24
Rot. Bonds9

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide (PubChem CID 4187459) has the molecular formula C24H26FN5O5 and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide
PubChem CID4187459
Molecular FormulaC24H26FN5O5
Molecular Weight483.50 g/mol
Exact Mass483.19
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide
SMILESCOc1cc(C(C)=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H26FN5O5/c1-14(26-27-24(31)17(4)29-16(3)23(30(32)33)15(2)28-29)19-8-11-21(22(12-19)34-5)35-13-18-6-9-20(25)10-7-18/h6-12,17H,13H2,1-5H3,(H,27,31)
InChIKeyBKZWJMDMXZHGAC-UHFFFAOYSA-N
XLogP4.24
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide (CID 4187459) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide is COc1cc(C(C)=NNC(=O)C(C)n2nc(C)c([N+](=O)[O-])c2C)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide?
The InChIKey is BKZWJMDMXZHGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O5/c1-14(26-27-24(31)17(4)29-16(3)23(30(32)33)15(2)28-29)19-8-11-21(22(12-19)34-5)35-13-18-6-9-20(25)10-7-18/h6-12,17H,13H2,1-5H3,(H,27,31).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide has a molecular weight of 483.50 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]propanamide is sourced from PubChem (CID 4187459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).