N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine

C12H11Cl2N3O2 — CID 171985291

IUPACN-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1C=NO
InChIInChI=1S/C12H11Cl2N3O2/c1-7-9(6-15-18)12(17(2)16-7)19-11-4-3-8(13)5-10(11)14/h3-6,18H,1-2H3
InChIKeyHDYYQFPYLIYTQC-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.64
Rot. Bonds3

About N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine

N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 171985291) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.14 g/mol. Its IUPAC name is N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine
PubChem CID171985291
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.14 g/mol
Exact Mass299.02
IUPAC NameN-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1C=NO
InChIInChI=1S/C12H11Cl2N3O2/c1-7-9(6-15-18)12(17(2)16-7)19-11-4-3-8(13)5-10(11)14/h3-6,18H,1-2H3
InChIKeyHDYYQFPYLIYTQC-UHFFFAOYSA-N
XLogP3.64
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2,4-dichloro-5-[4-[(E)-hydroxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545001
4-(chloromethyl)-5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazole
CID 28964844
N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43283267
N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43283266
(2S)-2-[2,4-dichloro-5-[4-[(E)-methoxyiminomethyl]-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 87545132
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243667
2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol
CID 68709941
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55243677
(2S)-2-[2,4-dichloro-5-[3-(difluoromethyl)-4-(hydroxyiminomethyl)-1-methylpyrazol-5-yl]oxyphenoxy]propanoic acid
CID 91607944
1-[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 54880706
5-(2,3-dichlorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76951926
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine (CID 171985291) is N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine is Cc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1C=NO.
What is the InChIKey of N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is HDYYQFPYLIYTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2/c1-7-9(6-15-18)12(17(2)16-7)19-11-4-3-8(13)5-10(11)14/h3-6,18H,1-2H3.
What are the key properties of N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine?
N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 300.14 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 171985291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).