3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide

C26H22N4O2 — CID 5098672

IUPAC3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1C=CC=NNC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1
InChIInChI=1S/C26H22N4O2/c1-32-24-10-3-2-6-17(24)8-5-15-27-30-26(31)23-16-22(28-29-23)20-14-13-19-12-11-18-7-4-9-21(20)25(18)19/h2-10,13-16H,11-12H2,1H3,(H,28,29)(H,30,31)
InChIKeyGZAIPKLFQCTDGL-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.77
Rot. Bonds6

About 3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide

3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 5098672) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID5098672
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1C=CC=NNC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1
InChIInChI=1S/C26H22N4O2/c1-32-24-10-3-2-6-17(24)8-5-15-27-30-26(31)23-16-22(28-29-23)20-14-13-19-12-11-18-7-4-9-21(20)25(18)19/h2-10,13-16H,11-12H2,1H3,(H,28,29)(H,30,31)
InChIKeyGZAIPKLFQCTDGL-UHFFFAOYSA-N
XLogP4.77
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.77
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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Related Compounds

N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 4213506
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3640086
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6006995
N-[(Z)-benzylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 6023521
3-(4-fluorophenyl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6869495
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 6079590
3-(1,2-dihydroacenaphthylen-5-yl)-N-[1-(3-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 4638228
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 3640085
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6146813
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6074224
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 6010292
3-(1,2-dihydroacenaphthylen-5-yl)-N'-[1-(4-methoxyphenyl)ethenyl]-1H-pyrazole-5-carbohydrazide
CID 4649648

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide (CID 5098672) is 3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide is COc1ccccc1C=CC=NNC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1.
What is the InChIKey of 3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is GZAIPKLFQCTDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-32-24-10-3-2-6-17(24)8-5-15-27-30-26(31)23-16-22(28-29-23)20-14-13-19-12-11-18-7-4-9-21(20)25(18)19/h2-10,13-16H,11-12H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide?
3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 4.77, 6 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-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5098672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).