3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol

C17H25N3O — CID 124627968

IUPAC3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol
SMILESCc1nn(C)c(C)c1CCCN[C@@H](C)c1cccc(O)c1
InChIInChI=1S/C17H25N3O/c1-12(15-7-5-8-16(21)11-15)18-10-6-9-17-13(2)19-20(4)14(17)3/h5,7-8,11-12,18,21H,6,9-10H2,1-4H3/t12-/m0/s1
InChIKeyXPMXERUNQHAHPQ-LBPRGKRZSA-N
MW287.41 g/mol
LogP3.03
Rot. Bonds6

About 3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol

3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol (PubChem CID 124627968) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol.

Molecular Properties

Compound Name3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol
PubChem CID124627968
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol
SMILESCc1nn(C)c(C)c1CCCN[C@@H](C)c1cccc(O)c1
InChIInChI=1S/C17H25N3O/c1-12(15-7-5-8-16(21)11-15)18-10-6-9-17-13(2)19-20(4)14(17)3/h5,7-8,11-12,18,21H,6,9-10H2,1-4H3/t12-/m0/s1
InChIKeyXPMXERUNQHAHPQ-LBPRGKRZSA-N
XLogP3.03
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol?
The IUPAC name of 3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol (CID 124627968) is 3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol.
What is the SMILES notation for 3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol?
The canonical SMILES for 3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol is Cc1nn(C)c(C)c1CCCN[C@@H](C)c1cccc(O)c1.
What is the InChIKey of 3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol?
The InChIKey is XPMXERUNQHAHPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12(15-7-5-8-16(21)11-15)18-10-6-9-17-13(2)19-20(4)14(17)3/h5,7-8,11-12,18,21H,6,9-10H2,1-4H3/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol?
3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol has a molecular weight of 287.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]ethyl]phenol is sourced from PubChem (CID 124627968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).