3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol

C13H11ClN2O — CID 54970196

IUPAC3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C13H11ClN2O/c14-13-8-15-16(10-13)9-12-5-3-11(4-6-12)2-1-7-17/h3-6,8,10,17H,7,9H2
InChIKeyLRXQPEDMMFKJMC-UHFFFAOYSA-N
MW246.70 g/mol
LogP1.93
Rot. Bonds2

About 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol

3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol (PubChem CID 54970196) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
PubChem CID54970196
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C13H11ClN2O/c14-13-8-15-16(10-13)9-12-5-3-11(4-6-12)2-1-7-17/h3-6,8,10,17H,7,9H2
InChIKeyLRXQPEDMMFKJMC-UHFFFAOYSA-N
XLogP1.93
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54970106
4-[(4-chloropyrazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 54909727
2-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]acetohydrazide
CID 105352212
3-[3-fluoro-4-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54970095
3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969834
2-(4-chloropyrazol-1-yl)ethanol
CID 7172186
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 54969654
[5-[(4-chloropyrazol-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107878770
5-[(4-chloropyrazol-1-yl)methyl]-N-ethylpyridin-2-amine
CID 62194518
3-[(4-chloropyrazol-1-yl)methyl]benzenecarbothioamide
CID 61035925
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidin-3-ol
CID 54970174
[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]methanol
CID 62730183

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol (CID 54970196) is 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(Cn2cc(Cl)cn2)cc1.
What is the InChIKey of 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is LRXQPEDMMFKJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c14-13-8-15-16(10-13)9-12-5-3-11(4-6-12)2-1-7-17/h3-6,8,10,17H,7,9H2.
What are the key properties of 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol?
3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 246.70 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 54970196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).