[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol

C12H11Cl2N3O4 — CID 107500283

IUPAC[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(C)c(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1CO
InChIInChI=1S/C12H11Cl2N3O4/c1-6-7(5-18)12(16(2)15-6)21-11-4-9(14)8(13)3-10(11)17(19)20/h3-4,18H,5H2,1-2H3
InChIKeyHKVAHHOQGWRHSY-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.23
Rot. Bonds4

About [5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol

[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol (PubChem CID 107500283) has the molecular formula C12H11Cl2N3O4 and a molecular weight of 332.14 g/mol. Its IUPAC name is [5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
PubChem CID107500283
Molecular FormulaC12H11Cl2N3O4
Molecular Weight332.14 g/mol
Exact Mass331.01
IUPAC Name[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
SMILESCc1nn(C)c(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1CO
InChIInChI=1S/C12H11Cl2N3O4/c1-6-7(5-18)12(16(2)15-6)21-11-4-9(14)8(13)3-10(11)17(19)20/h3-4,18H,5H2,1-2H3
InChIKeyHKVAHHOQGWRHSY-UHFFFAOYSA-N
XLogP3.23
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.23
H-Bond Donors ≤ 51
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

4-(chloromethyl)-5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazole
CID 107500426
[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
CID 61311454
[5-(2-methoxy-4-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 62111459
[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 54898382
5-(4-bromo-5-fluoro-2-nitrophenoxy)-4-(bromomethyl)-1,3-dimethylpyrazole
CID 107089446
4-(chloromethyl)-1,3-dimethyl-5-(2,4,5-trichlorophenoxy)pyrazole
CID 28964659
2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 68711653
methyl (2S)-2-[2,4-dichloro-5-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoate
CID 86638263
4-(bromomethyl)-5-(2,6-dichloro-4-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088261
2-chloro-4-(4,5-dichloro-2-nitrophenoxy)-5-methylpyrimidine
CID 107499651
[5-(3,5-dimethylphenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 28964156
[5-(5-fluoro-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 102989934

Frequently Asked Questions

What is the IUPAC name of [5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
The IUPAC name of [5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol (CID 107500283) is [5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol.
What is the SMILES notation for [5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
The canonical SMILES for [5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol is Cc1nn(C)c(Oc2cc(Cl)c(Cl)cc2[N+](=O)[O-])c1CO.
What is the InChIKey of [5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
The InChIKey is HKVAHHOQGWRHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O4/c1-6-7(5-18)12(16(2)15-6)21-11-4-9(14)8(13)3-10(11)17(19)20/h3-4,18H,5H2,1-2H3.
What are the key properties of [5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol?
[5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol has a molecular weight of 332.14 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4,5-dichloro-2-nitrophenoxy)-1,3-dimethylpyrazol-4-yl]methanol is sourced from PubChem (CID 107500283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).