4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole

C13H14ClN3O4 — CID 61031939

IUPAC4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
SMILESCOc1ccc([N+](=O)[O-])cc1Oc1c(CCl)c(C)nn1C
InChIInChI=1S/C13H14ClN3O4/c1-8-10(7-14)13(16(2)15-8)21-12-6-9(17(18)19)4-5-11(12)20-3/h4-6H,7H2,1-3H3
InChIKeyVESDCOMHMABAHF-UHFFFAOYSA-N
MW311.73 g/mol
LogP3.18
Rot. Bonds5

About 4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole

4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole (PubChem CID 61031939) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
PubChem CID61031939
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole
SMILESCOc1ccc([N+](=O)[O-])cc1Oc1c(CCl)c(C)nn1C
InChIInChI=1S/C13H14ClN3O4/c1-8-10(7-14)13(16(2)15-8)21-12-6-9(17(18)19)4-5-11(12)20-3/h4-6H,7H2,1-3H3
InChIKeyVESDCOMHMABAHF-UHFFFAOYSA-N
XLogP3.18
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
4-(bromomethyl)-1,3-dimethyl-5-(2-methyl-5-nitrophenoxy)pyrazole
CID 107088106
4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole
CID 107500426
2-methoxy-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43717728
4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazole
CID 28964844
5-(2-chloro-5-nitrophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63991369
5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664
4-(chloromethyl)-2-fluoro-1-(2-methoxy-5-nitrophenoxy)benzene
CID 61031938
[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
CID 61311454
[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760269
[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 107500283
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 115600780

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole?
The IUPAC name of 4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole (CID 61031939) is 4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole is COc1ccc([N+](=O)[O-])cc1Oc1c(CCl)c(C)nn1C.
What is the InChIKey of 4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole?
The InChIKey is VESDCOMHMABAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-8-10(7-14)13(16(2)15-8)21-12-6-9(17(18)19)4-5-11(12)20-3/h4-6H,7H2,1-3H3.
What are the key properties of 4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole?
4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole has a molecular weight of 311.73 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(2-methoxy-5-nitrophenoxy)-1,3-dimethylpyrazole is sourced from PubChem (CID 61031939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).