3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C25H22N4O3 — CID 3640086

IUPAC3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2cc(-c3ccc4c5c(cccc35)CC4)n[nH]2)c1
InChIInChI=1S/C25H22N4O3/c1-31-18-9-11-23(32-2)17(12-18)14-26-29-25(30)22-13-21(27-28-22)19-10-8-16-7-6-15-4-3-5-20(19)24(15)16/h3-5,8-14H,6-7H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQGUSQIZRTJOJCY-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.11
Rot. Bonds6

About 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 3640086) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID3640086
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2cc(-c3ccc4c5c(cccc35)CC4)n[nH]2)c1
InChIInChI=1S/C25H22N4O3/c1-31-18-9-11-23(32-2)17(12-18)14-26-29-25(30)22-13-21(27-28-22)19-10-8-16-7-6-15-4-3-5-20(19)24(15)16/h3-5,8-14H,6-7H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQGUSQIZRTJOJCY-UHFFFAOYSA-N
XLogP4.11
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6006995
3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide
CID 5098672
N-[(Z)-benzylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 6023521
3-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128473
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 6079590
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6865551
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128449
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1185226
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'-[1-(4-methoxyphenyl)ethenyl]-1H-pyrazole-5-carbohydrazide
CID 4649648
3-(2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2047421
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 6869510

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 3640086) is 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc(OC)c(C=NNC(=O)c2cc(-c3ccc4c5c(cccc35)CC4)n[nH]2)c1.
What is the InChIKey of 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is QGUSQIZRTJOJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-31-18-9-11-23(32-2)17(12-18)14-26-29-25(30)22-13-21(27-28-22)19-10-8-16-7-6-15-4-3-5-20(19)24(15)16/h3-5,8-14H,6-7H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3640086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).