(NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine

C27H26ClN5O — CID 59038080

IUPAC(NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine
SMILESO/N=C(\Cc1ccccc1)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIInChI=1S/C27H26ClN5O/c28-23-8-6-21(7-9-23)26-25(20-10-14-29-15-11-20)27(31-30-26)22-12-16-33(17-13-22)24(32-34)18-19-4-2-1-3-5-19/h1-11,14-15,22,34H,12-13,16-18H2,(H,30,31)/b32-24+
InChIKeyIYUBTZMZLLXMPM-FEZSWGLMSA-N
MW471.99 g/mol
LogP6.00
Rot. Bonds5

About (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine

(NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine (PubChem CID 59038080) has the molecular formula C27H26ClN5O and a molecular weight of 471.99 g/mol. Its IUPAC name is (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine
PubChem CID59038080
Molecular FormulaC27H26ClN5O
Molecular Weight471.99 g/mol
Exact Mass471.18
IUPAC Name(NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine
SMILESO/N=C(\Cc1ccccc1)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
InChIInChI=1S/C27H26ClN5O/c28-23-8-6-21(7-9-23)26-25(20-10-14-29-15-11-20)27(31-30-26)22-12-16-33(17-13-22)24(32-34)18-19-4-2-1-3-5-19/h1-11,14-15,22,34H,12-13,16-18H2,(H,30,31)/b32-24+
InChIKeyIYUBTZMZLLXMPM-FEZSWGLMSA-N
XLogP6.00
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.99
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine (CID 59038080) is (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine is O/N=C(\Cc1ccccc1)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.
What is the InChIKey of (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine?
The InChIKey is IYUBTZMZLLXMPM-FEZSWGLMSA-N. The full InChI is InChI=1S/C27H26ClN5O/c28-23-8-6-21(7-9-23)26-25(20-10-14-29-15-11-20)27(31-30-26)22-12-16-33(17-13-22)24(32-34)18-19-4-2-1-3-5-19/h1-11,14-15,22,34H,12-13,16-18H2,(H,30,31)/b32-24+.
What are the key properties of (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine?
(NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine has a molecular weight of 471.99 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine is sourced from PubChem (CID 59038080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).