2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde

C30H28N4O4 — CID 142822777

IUPAC2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
SMILESCNC(Cc1ccccc1)C(=O)O.O=Cc1ccn2ncc(-c3ccc(OCc4ccccc4)cc3)c2n1
InChIInChI=1S/C20H15N3O2.C10H13NO2/c24-13-17-10-11-23-20(22-17)19(12-21-23)16-6-8-18(9-7-16)25-14-15-4-2-1-3-5-15;1-11-9(10(12)13)7-8-5-3-2-4-6-8/h1-13H,14H2;2-6,9,11H,7H2,1H3,(H,12,13)
InChIKeyWNTDWGOMABLEBB-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.69
Rot. Bonds9

About 2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde

2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde (PubChem CID 142822777) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
PubChem CID142822777
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde
SMILESCNC(Cc1ccccc1)C(=O)O.O=Cc1ccn2ncc(-c3ccc(OCc4ccccc4)cc3)c2n1
InChIInChI=1S/C20H15N3O2.C10H13NO2/c24-13-17-10-11-23-20(22-17)19(12-21-23)16-6-8-18(9-7-16)25-14-15-4-2-1-3-5-15;1-11-9(10(12)13)7-8-5-3-2-4-6-8/h1-13H,14H2;2-6,9,11H,7H2,1H3,(H,12,13)
InChIKeyWNTDWGOMABLEBB-UHFFFAOYSA-N
XLogP4.69
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58628687
N-(2-tert-butylphenyl)-3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628603
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364521
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
3-phenyl-2-[[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 58629361
(2S)-2-[[5-formyl-6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 86604690
(2S)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid
CID 58636572
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565
3-(4-benzylphenoxy)-2-(methylamino)propanoic acid
CID 62273170
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde (CID 142822777) is 2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde is CNC(Cc1ccccc1)C(=O)O.O=Cc1ccn2ncc(-c3ccc(OCc4ccccc4)cc3)c2n1.
What is the InChIKey of 2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?
The InChIKey is WNTDWGOMABLEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2.C10H13NO2/c24-13-17-10-11-23-20(22-17)19(12-21-23)16-6-8-18(9-7-16)25-14-15-4-2-1-3-5-15;1-11-9(10(12)13)7-8-5-3-2-4-6-8/h1-13H,14H2;2-6,9,11H,7H2,1H3,(H,12,13).
What are the key properties of 2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde?
2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde has a molecular weight of 508.58 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-phenylpropanoic acid;3-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 142822777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).