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

C11H6ClF4N3O — CID 139231081

IUPAC(NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1c(C(F)(F)F)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C11H6ClF4N3O/c12-10-8(5-17-20)9(11(14,15)16)18-19(10)7-3-1-6(13)2-4-7/h1-5,20H/b17-5+
InChIKeyGJTPOTPVBKKPDY-YAXRCOADSA-N
MW307.63 g/mol
LogP3.49
Rot. Bonds2

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

(NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 139231081) has the molecular formula C11H6ClF4N3O and a molecular weight of 307.63 g/mol. Its IUPAC name is (NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
PubChem CID139231081
Molecular FormulaC11H6ClF4N3O
Molecular Weight307.63 g/mol
Exact Mass307.01
IUPAC Name(NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1c(C(F)(F)F)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C11H6ClF4N3O/c12-10-8(5-17-20)9(11(14,15)16)18-19(10)7-3-1-6(13)2-4-7/h1-5,20H/b17-5+
InChIKeyGJTPOTPVBKKPDY-YAXRCOADSA-N
XLogP3.49
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.63
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (CID 139231081) is (NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is O/N=C/c1c(C(F)(F)F)nn(-c2ccc(F)cc2)c1Cl.
What is the InChIKey of (NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is GJTPOTPVBKKPDY-YAXRCOADSA-N. The full InChI is InChI=1S/C11H6ClF4N3O/c12-10-8(5-17-20)9(11(14,15)16)18-19(10)7-3-1-6(13)2-4-7/h1-5,20H/b17-5+.
What are the key properties of (NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 307.63 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[5-chloro-1-(4-fluorophenyl)-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 139231081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).