1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol

C21H31N3O3 — CID 6219262

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(OCC(O)CNCCCn2nc(C)cc2C)c(OC)c1
InChIInChI=1S/C21H31N3O3/c1-5-7-18-8-9-20(21(13-18)26-4)27-15-19(25)14-22-10-6-11-24-17(3)12-16(2)23-24/h5,7-9,12-13,19,22,25H,6,10-11,14-15H2,1-4H3/b7-5+
InChIKeyNTWKMGCQWZNTJF-FNORWQNLSA-N
MW373.50 g/mol
LogP2.96
Rot. Bonds11

About 1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol

1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (PubChem CID 6219262) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
PubChem CID6219262
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(OCC(O)CNCCCn2nc(C)cc2C)c(OC)c1
InChIInChI=1S/C21H31N3O3/c1-5-7-18-8-9-20(21(13-18)26-4)27-15-19(25)14-22-10-6-11-24-17(3)12-16(2)23-24/h5,7-9,12-13,19,22,25H,6,10-11,14-15H2,1-4H3/b7-5+
InChIKeyNTWKMGCQWZNTJF-FNORWQNLSA-N
XLogP2.96
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid
CID 11144502
(E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 11236443
4-[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]butan-2-one
CID 2089105
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]propane-1,2-diol
CID 115569666
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45203135
[4-[(2R)-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2126667
ethyl 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-hydroxybutanoate
CID 103266908
3-(3,5-dimethylpyrazol-1-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 78804390
1-cyclopentyl-3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]propan-2-ol
CID 103158404
(2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 2510300
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-methylpropan-1-ol
CID 114536486

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (CID 6219262) is 1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol is C/C=C/c1ccc(OCC(O)CNCCCn2nc(C)cc2C)c(OC)c1.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The InChIKey is NTWKMGCQWZNTJF-FNORWQNLSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-5-7-18-8-9-20(21(13-18)26-4)27-15-19(25)14-22-10-6-11-24-17(3)12-16(2)23-24/h5,7-9,12-13,19,22,25H,6,10-11,14-15H2,1-4H3/b7-5+.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol has a molecular weight of 373.50 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol is sourced from PubChem (CID 6219262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).