4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole

C17H15N3O3 — CID 112828258

IUPAC4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole
SMILESCc1cccc(OCc2cnn(-c3ccccc3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/c1-13-6-5-9-16(17(13)20(21)22)23-12-14-10-18-19(11-14)15-7-3-2-4-8-15/h2-11H,12H2,1H3
InChIKeyPLRVYDSGIQPLMH-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.67
Rot. Bonds5

About 4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole

4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole (PubChem CID 112828258) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole
PubChem CID112828258
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole
SMILESCc1cccc(OCc2cnn(-c3ccccc3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/c1-13-6-5-9-16(17(13)20(21)22)23-12-14-10-18-19(11-14)15-7-3-2-4-8-15/h2-11H,12H2,1H3
InChIKeyPLRVYDSGIQPLMH-UHFFFAOYSA-N
XLogP3.67
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-[(1-phenylpyrazol-4-yl)methoxy]phenol
CID 43332182
4-[(4-methylphenoxy)methyl]-1-phenylpyrazole
CID 60710496
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
1-[[2-(difluoromethoxy)phenyl]methoxy]-3-methyl-2-nitrobenzene
CID 112828246
N-methyl-2-(2-methylphenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 8950361
5-[(3-methyl-2-nitrophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397582
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
4-[(4-bromophenoxy)methyl]-1-phenylpyrazole
CID 43090504
4-[(4-chlorophenoxy)methyl]-1-phenylpyrazole
CID 60710740
2-[(3-methyl-2-nitrophenoxy)methyl]pyridin-4-amine
CID 79251934
1-iodo-2-nitro-3-phenylmethoxybenzene
CID 134860579

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole?
The IUPAC name of 4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole (CID 112828258) is 4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole?
The canonical SMILES for 4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole is Cc1cccc(OCc2cnn(-c3ccccc3)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole?
The InChIKey is PLRVYDSGIQPLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-13-6-5-9-16(17(13)20(21)22)23-12-14-10-18-19(11-14)15-7-3-2-4-8-15/h2-11H,12H2,1H3.
What are the key properties of 4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole?
4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole has a molecular weight of 309.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-nitrophenoxy)methyl]-1-phenylpyrazole is sourced from PubChem (CID 112828258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).