2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid

C18H25N3O5 — CID 2999794

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid
SMILESCc1cc(C)n(CCCNCC(O)c2ccccc2)n1.O=C(O)C(=O)O
InChIInChI=1S/C16H23N3O.C2H2O4/c1-13-11-14(2)19(18-13)10-6-9-17-12-16(20)15-7-4-3-5-8-15;3-1(4)2(5)6/h3-5,7-8,11,16-17,20H,6,9-10,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPNEHUUYVUYJTEQ-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.37
Rot. Bonds7

About 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid

2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid (PubChem CID 2999794) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid
PubChem CID2999794
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid
SMILESCc1cc(C)n(CCCNCC(O)c2ccccc2)n1.O=C(O)C(=O)O
InChIInChI=1S/C16H23N3O.C2H2O4/c1-13-11-14(2)19(18-13)10-6-9-17-12-16(20)15-7-4-3-5-8-15;3-1(4)2(5)6/h3-5,7-8,11,16-17,20H,6,9-10,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyPNEHUUYVUYJTEQ-UHFFFAOYSA-N
XLogP1.37
TPSA124.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid (CID 2999794) is 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid is Cc1cc(C)n(CCCNCC(O)c2ccccc2)n1.O=C(O)C(=O)O.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid?
The InChIKey is PNEHUUYVUYJTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.C2H2O4/c1-13-11-14(2)19(18-13)10-6-9-17-12-16(20)15-7-4-3-5-8-15;3-1(4)2(5)6/h3-5,7-8,11,16-17,20H,6,9-10,12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid?
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid has a molecular weight of 363.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-phenylethanol;oxalic acid is sourced from PubChem (CID 2999794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).