2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid

C19H17N3O2 — CID 118308749

IUPAC2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(N=C(c2ccccc2)c2ccccc2)C(=O)O)cn1
InChIInChI=1S/C19H17N3O2/c1-22-13-16(12-20-22)18(19(23)24)21-17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,23,24)
InChIKeyIAYARFNBCIMKLO-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.08
Rot. Bonds5

About 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid

2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 118308749) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID118308749
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(N=C(c2ccccc2)c2ccccc2)C(=O)O)cn1
InChIInChI=1S/C19H17N3O2/c1-22-13-16(12-20-22)18(19(23)24)21-17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,23,24)
InChIKeyIAYARFNBCIMKLO-UHFFFAOYSA-N
XLogP3.08
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 125482183
ethyl 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetate
CID 118318070
2-amino-1-(1-methylpyrazol-4-yl)-2-phenylethanone
CID 116551131
2-(2-methoxyanilino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 54890874
2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 116604908
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
(3R)-3-amino-3-(1-methylpyrazol-4-yl)propanoic acid
CID 28600208
3-amino-2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropanamide
CID 119781515
2-(1-methylpyrazol-4-yl)pentanoic acid
CID 83042529
2-[(2-iodobenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115287967
2-amino-2-(1-methylpyrazol-4-yl)-1-quinolin-3-ylethanone
CID 116604826
2-[(4-hydroxybenzoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288199

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid (CID 118308749) is 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(N=C(c2ccccc2)c2ccccc2)C(=O)O)cn1.
What is the InChIKey of 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is IAYARFNBCIMKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-22-13-16(12-20-22)18(19(23)24)21-17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3,(H,23,24).
What are the key properties of 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid?
2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 319.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 118308749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).