3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate

C14H17N3O3 — CID 61309225

IUPAC3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate
SMILESCOCCCOC(=O)c1ccn(-c2ccccc2N)n1
InChIInChI=1S/C14H17N3O3/c1-19-9-4-10-20-14(18)12-7-8-17(16-12)13-6-3-2-5-11(13)15/h2-3,5-8H,4,9-10,15H2,1H3
InChIKeyTWYOJVXKVWUGQV-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.65
Rot. Bonds6

About 3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate

3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate (PubChem CID 61309225) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate
PubChem CID61309225
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate
SMILESCOCCCOC(=O)c1ccn(-c2ccccc2N)n1
InChIInChI=1S/C14H17N3O3/c1-19-9-4-10-20-14(18)12-7-8-17(16-12)13-6-3-2-5-11(13)15/h2-3,5-8H,4,9-10,15H2,1H3
InChIKeyTWYOJVXKVWUGQV-UHFFFAOYSA-N
XLogP1.65
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate?
The IUPAC name of 3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate (CID 61309225) is 3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for 3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate?
The canonical SMILES for 3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate is COCCCOC(=O)c1ccn(-c2ccccc2N)n1.
What is the InChIKey of 3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate?
The InChIKey is TWYOJVXKVWUGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-19-9-4-10-20-14(18)12-7-8-17(16-12)13-6-3-2-5-11(13)15/h2-3,5-8H,4,9-10,15H2,1H3.
What are the key properties of 3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate?
3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 1-(2-aminophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 61309225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).