2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid

C15H17N3O2 — CID 79276875

IUPAC2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H17N3O2/c1-2-8-17(12-15(19)20)10-13-9-16-18(11-13)14-6-4-3-5-7-14/h2-7,9,11H,1,8,10,12H2,(H,19,20)
InChIKeyNONPSFUAAVDPCT-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.94
Rot. Bonds7

About 2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid

2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79276875) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79276875
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H17N3O2/c1-2-8-17(12-15(19)20)10-13-9-16-18(11-13)14-6-4-3-5-7-14/h2-7,9,11H,1,8,10,12H2,(H,19,20)
InChIKeyNONPSFUAAVDPCT-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-ethylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276968
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 43332175
N-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166240
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166271
2-[(1-ethylindol-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79285897
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 17449715
2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid
CID 62820285

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid (CID 79276875) is 2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is NONPSFUAAVDPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-8-17(12-15(19)20)10-13-9-16-18(11-13)14-6-4-3-5-7-14/h2-7,9,11H,1,8,10,12H2,(H,19,20).
What are the key properties of 2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid?
2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 271.32 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenylpyrazol-4-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).