(E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid

C10H13N3O5 — CID 135219798

IUPAC(E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid
SMILESNc1[nH]ncc1C(=O)OCCCO/C=C/C(=O)O
InChIInChI=1S/C10H13N3O5/c11-9-7(6-12-13-9)10(16)18-4-1-3-17-5-2-8(14)15/h2,5-6H,1,3-4H2,(H,14,15)(H3,11,12,13)/b5-2+
InChIKeyUBAKJEUSKLETRW-GORDUTHDSA-N
MW255.23 g/mol
LogP0.15
Rot. Bonds7

About (E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid

(E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid (PubChem CID 135219798) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is (E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid
PubChem CID135219798
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name(E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid
SMILESNc1[nH]ncc1C(=O)OCCCO/C=C/C(=O)O
InChIInChI=1S/C10H13N3O5/c11-9-7(6-12-13-9)10(16)18-4-1-3-17-5-2-8(14)15/h2,5-6H,1,3-4H2,(H,14,15)(H3,11,12,13)/b5-2+
InChIKeyUBAKJEUSKLETRW-GORDUTHDSA-N
XLogP0.15
TPSA127.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid (CID 135219798) is (E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid is Nc1[nH]ncc1C(=O)OCCCO/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid?
The InChIKey is UBAKJEUSKLETRW-GORDUTHDSA-N. The full InChI is InChI=1S/C10H13N3O5/c11-9-7(6-12-13-9)10(16)18-4-1-3-17-5-2-8(14)15/h2,5-6H,1,3-4H2,(H,14,15)(H3,11,12,13)/b5-2+.
What are the key properties of (E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid?
(E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid has a molecular weight of 255.23 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(5-amino-1H-pyrazole-4-carbonyl)oxypropoxy]prop-2-enoic acid is sourced from PubChem (CID 135219798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).