(2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid

C21H22N4O3 — CID 136798533

IUPAC(2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid
SMILESCc1c(/N=C/c2ccccc2O)/c(=N\[C@@H](C)C(=O)O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22N4O3/c1-14(21(27)28)23-20-19(22-13-16-9-7-8-12-18(16)26)15(2)24(3)25(20)17-10-5-4-6-11-17/h4-14,26H,1-3H3,(H,27,28)/b22-13+,23-20+/t14-/m0/s1
InChIKeyJWJQWXXGTHSKNA-GJWVFSPPSA-N
MW378.43 g/mol
LogP2.95
Rot. Bonds5

About (2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid

(2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid (PubChem CID 136798533) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid
PubChem CID136798533
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid
SMILESCc1c(/N=C/c2ccccc2O)/c(=N\[C@@H](C)C(=O)O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H22N4O3/c1-14(21(27)28)23-20-19(22-13-16-9-7-8-12-18(16)26)15(2)24(3)25(20)17-10-5-4-6-11-17/h4-14,26H,1-3H3,(H,27,28)/b22-13+,23-20+/t14-/m0/s1
InChIKeyJWJQWXXGTHSKNA-GJWVFSPPSA-N
XLogP2.95
TPSA92.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
(2S)-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 135440080
cobalt(2+);2-[[1,5-dimethyl-2-phenyl-3-(2-sulfidophenyl)iminopyrazol-4-yl]iminomethyl]benzenethiolate
CID 10961957
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
[(Z)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]thiourea
CID 102236135
4-[[4-[(4-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 136798482
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
4-[(8-hydroxyquinolin-2-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 137274143
4-[(2-hydroxyphenyl)methylideneamino]-1,2-dimethyl-5-phenylpyrazol-3-one
CID 135746649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid (CID 136798533) is (2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid is Cc1c(/N=C/c2ccccc2O)/c(=N\[C@@H](C)C(=O)O)n(-c2ccccc2)n1C.
What is the InChIKey of (2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid?
The InChIKey is JWJQWXXGTHSKNA-GJWVFSPPSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14(21(27)28)23-20-19(22-13-16-9-7-8-12-18(16)26)15(2)24(3)25(20)17-10-5-4-6-11-17/h4-14,26H,1-3H3,(H,27,28)/b22-13+,23-20+/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid?
(2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-hydroxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]propanoic acid is sourced from PubChem (CID 136798533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).