1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol

C13H11ClN2O — CID 156903965

IUPAC1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol
SMILESC#CC(O)c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C13H11ClN2O/c1-3-11(17)12-9(2)15-16(13(12)14)10-7-5-4-6-8-10/h1,4-8,11,17H,2H3
InChIKeyPVLCUYFFSFNSJN-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.50
Rot. Bonds2

About 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol

1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol (PubChem CID 156903965) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol.

Molecular Properties

Compound Name1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol
PubChem CID156903965
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol
SMILESC#CC(O)c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C13H11ClN2O/c1-3-11(17)12-9(2)15-16(13(12)14)10-7-5-4-6-8-10/h1,4-8,11,17H,2H3
InChIKeyPVLCUYFFSFNSJN-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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

(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methanol
CID 2526674
(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methanol
CID 940312
(5-chloro-1-phenyl-3-trifluoromethyl-1H-pyrazol-4-yl)-methanol
CID 17862912
1-[3,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanol
CID 58733792
[3-Tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 58733808
[5-Chloro-3-(difluoromethyl)-1-(3-fluorophenyl)pyrazol-4-yl]methanol
CID 62891214
[5-Chloro-3-(difluoromethyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methanol
CID 62891733
1-[3,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-ol
CID 69601767
[1-(3-Chloro-2-fluorophenyl)-5-methylpyrazol-4-yl]methanol
CID 126545638
2-Methyl-2-{[(1e)-(3-methyl-1-phenyl-5-chloro-1h-pyrazol-4-yl)methylidene]amino}propan-1-ol
CID 134612989
(2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol
CID 162417832
1-(5-Chloro-3-methyl-1-phenyl-1h-pyrazol-4-yl)but3-en-1-ol
CID 172432350

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol?
The IUPAC name of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol (CID 156903965) is 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol.
What is the SMILES notation for 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol?
The canonical SMILES for 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol is C#CC(O)c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol?
The InChIKey is PVLCUYFFSFNSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c1-3-11(17)12-9(2)15-16(13(12)14)10-7-5-4-6-8-10/h1,4-8,11,17H,2H3.
What are the key properties of 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol?
1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol has a molecular weight of 246.70 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-yn-1-ol is sourced from PubChem (CID 156903965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).