(NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine

C19H15FN6O — CID 162676001

IUPAC(NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN6O/c1-13-18(22-24-26(13)17-9-7-15(20)8-10-17)19-14(11-21-27)12-25(23-19)16-5-3-2-4-6-16/h2-12,27H,1H3/b21-11+
InChIKeyZGPJDLWDSKSSOK-SRZZPIQSSA-N
MW362.37 g/mol
LogP3.38
Rot. Bonds4

About (NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine

(NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 162676001) has the molecular formula C19H15FN6O and a molecular weight of 362.37 g/mol. Its IUPAC name is (NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
PubChem CID162676001
Molecular FormulaC19H15FN6O
Molecular Weight362.37 g/mol
Exact Mass362.13
IUPAC Name(NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN6O/c1-13-18(22-24-26(13)17-9-7-15(20)8-10-17)19-14(11-21-27)12-25(23-19)16-5-3-2-4-6-16/h2-12,27H,1H3/b21-11+
InChIKeyZGPJDLWDSKSSOK-SRZZPIQSSA-N
XLogP3.38
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine (CID 162676001) is (NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is Cc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(F)cc1.
What is the InChIKey of (NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is ZGPJDLWDSKSSOK-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H15FN6O/c1-13-18(22-24-26(13)17-9-7-15(20)8-10-17)19-14(11-21-27)12-25(23-19)16-5-3-2-4-6-16/h2-12,27H,1H3/b21-11+.
What are the key properties of (NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 362.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 162676001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).