oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate

C15H17N3O3 — CID 61309256

IUPACoxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
SMILESNc1ccc(-n2ccc(C(=O)OCC3CCCO3)n2)cc1
InChIInChI=1S/C15H17N3O3/c16-11-3-5-12(6-4-11)18-8-7-14(17-18)15(19)21-10-13-2-1-9-20-13/h3-8,13H,1-2,9-10,16H2
InChIKeyPXDTVUPDDIHGHR-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.79
Rot. Bonds4

About oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate

oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate (PubChem CID 61309256) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
PubChem CID61309256
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameoxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
SMILESNc1ccc(-n2ccc(C(=O)OCC3CCCO3)n2)cc1
InChIInChI=1S/C15H17N3O3/c16-11-3-5-12(6-4-11)18-8-7-14(17-18)15(19)21-10-13-2-1-9-20-13/h3-8,13H,1-2,9-10,16H2
InChIKeyPXDTVUPDDIHGHR-UHFFFAOYSA-N
XLogP1.79
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
methoxymethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 65365026
oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 115669822
oxolan-2-ylmethyl 4-amino-1-methylpyrazole-3-carboxylate
CID 65355547
4-(oxolan-2-yl)-1-(1-phenylpyrazol-3-yl)butan-1-one
CID 105106944
oxolan-2-ylmethyl pyridine-4-carboxylate
CID 533036
thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315274
[2-(ethylamino)-2-oxoethyl] 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61314891
ethyl 1-[4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]phenyl]pyrazole-3-carboxylate
CID 94654127
oxolan-2-ylmethyl 3-aminopyrazine-2-carboxylate
CID 60730655
oxolan-2-ylmethyl 3-aminopyridine-2-carboxylate
CID 103993274
[1-(4-aminophenyl)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 43475319

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate (CID 61309256) is oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate is Nc1ccc(-n2ccc(C(=O)OCC3CCCO3)n2)cc1.
What is the InChIKey of oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate?
The InChIKey is PXDTVUPDDIHGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-11-3-5-12(6-4-11)18-8-7-14(17-18)15(19)21-10-13-2-1-9-20-13/h3-8,13H,1-2,9-10,16H2.
What are the key properties of oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate?
oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 61309256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).