3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid

C13H13N5O3 — CID 62232063

IUPAC3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C13H13N5O3/c19-11(7-12(20)21)14-9-3-1-2-8(6-9)13-15-16-17-18(13)10-4-5-10/h1-3,6,10H,4-5,7H2,(H,14,19)(H,20,21)
InChIKeyNULXLXBSRZBYIR-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.09
Rot. Bonds5

About 3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid

3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid (PubChem CID 62232063) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid
PubChem CID62232063
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C13H13N5O3/c19-11(7-12(20)21)14-9-3-1-2-8(6-9)13-15-16-17-18(13)10-4-5-10/h1-3,6,10H,4-5,7H2,(H,14,19)(H,20,21)
InChIKeyNULXLXBSRZBYIR-UHFFFAOYSA-N
XLogP1.09
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]acetamide;hydrochloride
CID 119276593
4-chloro-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]butanamide
CID 63309384
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methylpentanamide
CID 30047811
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-phenylsulfanylbutanamide
CID 24590710
3-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119949263
(3R)-3-(carbamoylamino)-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-phenylpropanamide
CID 41263869
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(4-iodophenoxy)acetamide
CID 55500726
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-(5-phenylfuran-2-yl)propanamide
CID 17455277
2-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-methylpropanamide
CID 61265856
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 41293386
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 41181805
1-cycloheptyl-3-[3-(1-cyclopropyltetrazol-5-yl)phenyl]urea
CID 51115307

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid (CID 62232063) is 3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cccc(-c2nnnn2C2CC2)c1.
What is the InChIKey of 3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid?
The InChIKey is NULXLXBSRZBYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c19-11(7-12(20)21)14-9-3-1-2-8(6-9)13-15-16-17-18(13)10-4-5-10/h1-3,6,10H,4-5,7H2,(H,14,19)(H,20,21).
What are the key properties of 3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid?
3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 62232063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).