3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide

C23H19N5O — CID 7109438

IUPAC3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1)c1ccncc1
InChIInChI=1S/C23H19N5O/c1-14(15-9-11-24-12-10-15)25-28-23(29)21-13-20(26-27-21)18-8-7-17-6-5-16-3-2-4-19(18)22(16)17/h2-4,7-13H,5-6H2,1H3,(H,26,27)(H,28,29)/b25-14+
InChIKeyVGEPGLZAKBXCEZ-AFUMVMLFSA-N
MW381.44 g/mol
LogP3.88
Rot. Bonds4

About 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide

3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 7109438) has the molecular formula C23H19N5O and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID7109438
Molecular FormulaC23H19N5O
Molecular Weight381.44 g/mol
Exact Mass381.16
IUPAC Name3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1)c1ccncc1
InChIInChI=1S/C23H19N5O/c1-14(15-9-11-24-12-10-15)25-28-23(29)21-13-20(26-27-21)18-8-7-17-6-5-16-3-2-4-19(18)22(16)17/h2-4,7-13H,5-6H2,1H3,(H,26,27)(H,28,29)/b25-14+
InChIKeyVGEPGLZAKBXCEZ-AFUMVMLFSA-N
XLogP3.88
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide (CID 7109438) is 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1)c1ccncc1.
What is the InChIKey of 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is VGEPGLZAKBXCEZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H19N5O/c1-14(15-9-11-24-12-10-15)25-28-23(29)21-13-20(26-27-21)18-8-7-17-6-5-16-3-2-4-19(18)22(16)17/h2-4,7-13H,5-6H2,1H3,(H,26,27)(H,28,29)/b25-14+.
What are the key properties of 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide?
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 7109438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).