4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid

C7H9N3O3 — CID 3613929

IUPAC4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccn[nH]1
InChIInChI=1S/C7H9N3O3/c11-6(1-2-7(12)13)9-5-3-4-8-10-5/h3-4H,1-2H2,(H,12,13)(H2,8,9,10,11)
InChIKeyVFKIRIGEAYBWFM-UHFFFAOYSA-N
MW183.17 g/mol
LogP0.21
Rot. Bonds4

About 4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid

4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid (PubChem CID 3613929) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid
PubChem CID3613929
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccn[nH]1
InChIInChI=1S/C7H9N3O3/c11-6(1-2-7(12)13)9-5-3-4-8-10-5/h3-4H,1-2H2,(H,12,13)(H2,8,9,10,11)
InChIKeyVFKIRIGEAYBWFM-UHFFFAOYSA-N
XLogP0.21
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid (CID 3613929) is 4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid is O=C(O)CCC(=O)Nc1ccn[nH]1.
What is the InChIKey of 4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid?
The InChIKey is VFKIRIGEAYBWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c11-6(1-2-7(12)13)9-5-3-4-8-10-5/h3-4H,1-2H2,(H,12,13)(H2,8,9,10,11).
What are the key properties of 4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid?
4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid has a molecular weight of 183.17 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1H-pyrazol-5-ylamino)butanoic acid is sourced from PubChem (CID 3613929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).