N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine

C12H13N3O2 — CID 682832

IUPACN-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine
SMILESCc1nn(C)c(Oc2ccccc2)c1C=NO
InChIInChI=1S/C12H13N3O2/c1-9-11(8-13-16)12(15(2)14-9)17-10-6-4-3-5-7-10/h3-8,16H,1-2H3
InChIKeyAKGVMZJNWXUJBJ-UHFFFAOYSA-N
MW231.26 g/mol
LogP2.33
Rot. Bonds3

About N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine

N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine (PubChem CID 682832) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine
PubChem CID682832
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC NameN-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine
SMILESCc1nn(C)c(Oc2ccccc2)c1C=NO
InChIInChI=1S/C12H13N3O2/c1-9-11(8-13-16)12(15(2)14-9)17-10-6-4-3-5-7-10/h3-8,16H,1-2H3
InChIKeyAKGVMZJNWXUJBJ-UHFFFAOYSA-N
XLogP2.33
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine?
The IUPAC name of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine (CID 682832) is N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine?
The canonical SMILES for N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine is Cc1nn(C)c(Oc2ccccc2)c1C=NO.
What is the InChIKey of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine?
The InChIKey is AKGVMZJNWXUJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9-11(8-13-16)12(15(2)14-9)17-10-6-4-3-5-7-10/h3-8,16H,1-2H3.
What are the key properties of N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine?
N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine has a molecular weight of 231.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 682832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).