2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid

C21H16N4O3 — CID 129167578

IUPAC2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid
SMILESNNC(=O)c1cc(-c2ccc(C#CC3CC3C(=O)O)cc2)nc2ccncc12
InChIInChI=1S/C21H16N4O3/c22-25-20(26)16-10-19(24-18-7-8-23-11-17(16)18)13-4-1-12(2-5-13)3-6-14-9-15(14)21(27)28/h1-2,4-5,7-8,10-11,14-15H,9,22H2,(H,25,26)(H,27,28)
InChIKeyXDUYQXXJXWHYFB-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.97
Rot. Bonds3

About 2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid

2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid (PubChem CID 129167578) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid
PubChem CID129167578
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid
SMILESNNC(=O)c1cc(-c2ccc(C#CC3CC3C(=O)O)cc2)nc2ccncc12
InChIInChI=1S/C21H16N4O3/c22-25-20(26)16-10-19(24-18-7-8-23-11-17(16)18)13-4-1-12(2-5-13)3-6-14-9-15(14)21(27)28/h1-2,4-5,7-8,10-11,14-15H,9,22H2,(H,25,26)(H,27,28)
InChIKeyXDUYQXXJXWHYFB-UHFFFAOYSA-N
XLogP1.97
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[4-(morpholine-4-carbonyl)phenyl]ethynyl]phenyl]-1,6-naphthyridine-4-carbohydrazide
CID 90304471
1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]piperidine-2-carboxylic acid;hydrochloride
CID 90304426
2-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]anilino]-3-hydroxybutanoic acid
CID 90304545
N-hydroxy-2-[4-[3-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]but-3-en-1-ynyl]phenyl]-1,6-naphthyridine-4-carboxamide
CID 130207903
1-[[5-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
CID 123456145
2-[4-[2-[1-(2-hydroxyethyl)-2-oxo-4-pyridinyl]ethynyl]phenyl]-1,6-naphthyridine-4-carbohydrazide;hydrochloride
CID 90304609
2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-phenylpropanoic acid
CID 90304598
3-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]butanoic acid
CID 90304244
[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl] pyrrolidine-2-carboxylate;hydrochloride
CID 118558311
1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-2-methoxybenzoyl]piperidine-2-carboxylic acid
CID 90316238
1-[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]-3-hydroxybenzoyl]piperidine-2-carboxylic acid
CID 90316274
1-[3-fluoro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 123510316

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid (CID 129167578) is 2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid is NNC(=O)c1cc(-c2ccc(C#CC3CC3C(=O)O)cc2)nc2ccncc12.
What is the InChIKey of 2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid?
The InChIKey is XDUYQXXJXWHYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c22-25-20(26)16-10-19(24-18-7-8-23-11-17(16)18)13-4-1-12(2-5-13)3-6-14-9-15(14)21(27)28/h1-2,4-5,7-8,10-11,14-15H,9,22H2,(H,25,26)(H,27,28).
What are the key properties of 2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid?
2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129167578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).