1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole

C24H21N3O4 — CID 162504727

IUPAC1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole
SMILESCn1nccc1-c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O4/c1-26-21(12-13-25-26)20-14-23(30-16-18-8-4-2-5-9-18)24(15-22(20)27(28)29)31-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3
InChIKeyVRLGENPKGDVCCD-UHFFFAOYSA-N
MW415.45 g/mol
LogP5.15
Rot. Bonds8

About 1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole

1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole (PubChem CID 162504727) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole.

Molecular Properties

Compound Name1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole
PubChem CID162504727
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole
SMILESCn1nccc1-c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O4/c1-26-21(12-13-25-26)20-14-23(30-16-18-8-4-2-5-9-18)24(15-22(20)27(28)29)31-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3
InChIKeyVRLGENPKGDVCCD-UHFFFAOYSA-N
XLogP5.15
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-methyl-5-(3-phenylmethoxyphenyl)pyrazole
CID 175709836
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol
CID 2755769
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline
CID 3356129
1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole
CID 141428027
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
1-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methyl]-4-pyridin-2-ylpiperazine
CID 91246630
5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348609

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole?
The IUPAC name of 1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole (CID 162504727) is 1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole.
What is the SMILES notation for 1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole?
The canonical SMILES for 1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole is Cn1nccc1-c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole?
The InChIKey is VRLGENPKGDVCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-26-21(12-13-25-26)20-14-23(30-16-18-8-4-2-5-9-18)24(15-22(20)27(28)29)31-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3.
What are the key properties of 1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole?
1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole has a molecular weight of 415.45 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-nitro-4,5-bis(phenylmethoxy)phenyl]pyrazole is sourced from PubChem (CID 162504727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).