(NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine

C12H9ClF3N3O2 — CID 139231079

IUPAC(NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCOc1ccc(-n2nc(C(F)(F)F)c(/C=N/O)c2Cl)cc1
InChIInChI=1S/C12H9ClF3N3O2/c1-21-8-4-2-7(3-5-8)19-11(13)9(6-17-20)10(18-19)12(14,15)16/h2-6,20H,1H3/b17-6+
InChIKeyHDVLEAHOOIXBQF-UBKPWBPPSA-N
MW319.67 g/mol
LogP3.36
Rot. Bonds3

About (NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine

(NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 139231079) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is (NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
PubChem CID139231079
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Name(NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCOc1ccc(-n2nc(C(F)(F)F)c(/C=N/O)c2Cl)cc1
InChIInChI=1S/C12H9ClF3N3O2/c1-21-8-4-2-7(3-5-8)19-11(13)9(6-17-20)10(18-19)12(14,15)16/h2-6,20H,1H3/b17-6+
InChIKeyHDVLEAHOOIXBQF-UBKPWBPPSA-N
XLogP3.36
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.36
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'}

Analyze (NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (CID 139231079) is (NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is COc1ccc(-n2nc(C(F)(F)F)c(/C=N/O)c2Cl)cc1.
What is the InChIKey of (NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is HDVLEAHOOIXBQF-UBKPWBPPSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-21-8-4-2-7(3-5-8)19-11(13)9(6-17-20)10(18-19)12(14,15)16/h2-6,20H,1H3/b17-6+.
What are the key properties of (NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 319.67 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[5-chloro-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 139231079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).