(3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one

C17H18ClN5O — CID 123136538

IUPAC(3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one
SMILESCc1cnc(-c2cc(N3CCC(=O)/C(=N/N)C3)ncc2Cl)c(C)c1
InChIInChI=1S/C17H18ClN5O/c1-10-5-11(2)17(21-7-10)12-6-16(20-8-13(12)18)23-4-3-15(24)14(9-23)22-19/h5-8H,3-4,9,19H2,1-2H3/b22-14+
InChIKeyVTUVKRSOTXPERG-HYARGMPZSA-N
MW343.82 g/mol
LogP2.51
Rot. Bonds2

About (3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one

(3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one (PubChem CID 123136538) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is (3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one.

Molecular Properties

Compound Name(3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one
PubChem CID123136538
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name(3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one
SMILESCc1cnc(-c2cc(N3CCC(=O)/C(=N/N)C3)ncc2Cl)c(C)c1
InChIInChI=1S/C17H18ClN5O/c1-10-5-11(2)17(21-7-10)12-6-16(20-8-13(12)18)23-4-3-15(24)14(9-23)22-19/h5-8H,3-4,9,19H2,1-2H3/b22-14+
InChIKeyVTUVKRSOTXPERG-HYARGMPZSA-N
XLogP2.51
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one?
The IUPAC name of (3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one (CID 123136538) is (3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one.
What is the SMILES notation for (3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one?
The canonical SMILES for (3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one is Cc1cnc(-c2cc(N3CCC(=O)/C(=N/N)C3)ncc2Cl)c(C)c1.
What is the InChIKey of (3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one?
The InChIKey is VTUVKRSOTXPERG-HYARGMPZSA-N. The full InChI is InChI=1S/C17H18ClN5O/c1-10-5-11(2)17(21-7-10)12-6-16(20-8-13(12)18)23-4-3-15(24)14(9-23)22-19/h5-8H,3-4,9,19H2,1-2H3/b22-14+.
What are the key properties of (3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one?
(3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one has a molecular weight of 343.82 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-3-hydrazinylidenepiperidin-4-one is sourced from PubChem (CID 123136538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).