4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid

C21H16N4O2 — CID 177464777

IUPAC4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid
SMILESN/N=C/c1cn(-c2ccc(C(=O)O)cc2)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C21H16N4O2/c22-23-12-18-13-25(19-9-7-15(8-10-19)21(26)27)24-20(18)17-6-5-14-3-1-2-4-16(14)11-17/h1-13H,22H2,(H,26,27)/b23-12+
InChIKeyAMKABXIJDRXYOV-FSJBWODESA-N
MW356.39 g/mol
LogP3.68
Rot. Bonds4

About 4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid

4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid (PubChem CID 177464777) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid
PubChem CID177464777
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid
SMILESN/N=C/c1cn(-c2ccc(C(=O)O)cc2)nc1-c1ccc2ccccc2c1
InChIInChI=1S/C21H16N4O2/c22-23-12-18-13-25(19-9-7-15(8-10-19)21(26)27)24-20(18)17-6-5-14-3-1-2-4-16(14)11-17/h1-13H,22H2,(H,26,27)/b23-12+
InChIKeyAMKABXIJDRXYOV-FSJBWODESA-N
XLogP3.68
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-carboxyphenyl)-4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
CID 164517437
(Z)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 2423864
2-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)acetic acid
CID 20542687
(Z)-N,N-diethyl-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 175921342
(Z)-N-(3-acetylphenyl)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 174996487
3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-2-thiophen-2-ylprop-2-enenitrile
CID 4601254
2-(4-methoxyphenyl)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4502510
4-methyl-N-[(5Z)-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 45128908
3-methyl-2-[[(E)-3-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
CID 175449834
4-(3-cyano-4-naphthalen-2-ylpyrrol-1-yl)benzoic acid
CID 59478076
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-phenylaniline
CID 4605585
4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172942409

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid (CID 177464777) is 4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid is N/N=C/c1cn(-c2ccc(C(=O)O)cc2)nc1-c1ccc2ccccc2c1.
What is the InChIKey of 4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid?
The InChIKey is AMKABXIJDRXYOV-FSJBWODESA-N. The full InChI is InChI=1S/C21H16N4O2/c22-23-12-18-13-25(19-9-7-15(8-10-19)21(26)27)24-20(18)17-6-5-14-3-1-2-4-16(14)11-17/h1-13H,22H2,(H,26,27)/b23-12+.
What are the key properties of 4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid?
4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid has a molecular weight of 356.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 177464777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).