3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol

C18H21N3O — CID 77092545

IUPAC3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)cc1)Cc1cc(C2CC2)n[nH]1
InChIInChI=1S/C18H21N3O/c1-21(13-17-11-18(20-19-17)16-8-9-16)12-15-6-4-14(5-7-15)3-2-10-22/h4-7,11,16,22H,8-10,12-13H2,1H3,(H,19,20)
InChIKeyKIBMUPWUUMEQAJ-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.26
Rot. Bonds5

About 3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol

3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 77092545) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID77092545
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(Cc1ccc(C#CCO)cc1)Cc1cc(C2CC2)n[nH]1
InChIInChI=1S/C18H21N3O/c1-21(13-17-11-18(20-19-17)16-8-9-16)12-15-6-4-14(5-7-15)3-2-10-22/h4-7,11,16,22H,8-10,12-13H2,1H3,(H,19,20)
InChIKeyKIBMUPWUUMEQAJ-UHFFFAOYSA-N
XLogP2.26
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol 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 3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol (CID 77092545) is 3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol is CN(Cc1ccc(C#CCO)cc1)Cc1cc(C2CC2)n[nH]1.
What is the InChIKey of 3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is KIBMUPWUUMEQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-21(13-17-11-18(20-19-17)16-8-9-16)12-15-6-4-14(5-7-15)3-2-10-22/h4-7,11,16,22H,8-10,12-13H2,1H3,(H,19,20).
What are the key properties of 3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol?
3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 295.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 77092545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).