4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid

C15H17N3O4 — CID 6457824

IUPAC4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(NC(=O)COc2ccccc2)cn1
InChIInChI=1S/C15H17N3O4/c19-14(11-22-13-5-2-1-3-6-13)17-12-9-16-18(10-12)8-4-7-15(20)21/h1-3,5-6,9-10H,4,7-8,11H2,(H,17,19)(H,20,21)
InChIKeyNWXBUZNMHGQRDU-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.77
Rot. Bonds8

About 4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid

4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid (PubChem CID 6457824) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid
PubChem CID6457824
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(NC(=O)COc2ccccc2)cn1
InChIInChI=1S/C15H17N3O4/c19-14(11-22-13-5-2-1-3-6-13)17-12-9-16-18(10-12)8-4-7-15(20)21/h1-3,5-6,9-10H,4,7-8,11H2,(H,17,19)(H,20,21)
InChIKeyNWXBUZNMHGQRDU-UHFFFAOYSA-N
XLogP1.77
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid (CID 6457824) is 4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid is O=C(O)CCCn1cc(NC(=O)COc2ccccc2)cn1.
What is the InChIKey of 4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid?
The InChIKey is NWXBUZNMHGQRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-14(11-22-13-5-2-1-3-6-13)17-12-9-16-18(10-12)8-4-7-15(20)21/h1-3,5-6,9-10H,4,7-8,11H2,(H,17,19)(H,20,21).
What are the key properties of 4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid?
4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-phenoxyacetyl)amino]pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 6457824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).