(2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol

C15H17ClN2O — CID 162417832

IUPAC(2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol
SMILESC=C[C@H](c1c(C)nn(-c2ccccc2)c1Cl)[C@@H](C)O
InChIInChI=1S/C15H17ClN2O/c1-4-13(11(3)19)14-10(2)17-18(15(14)16)12-8-6-5-7-9-12/h4-9,11,13,19H,1H2,2-3H3/t11-,13+/m1/s1
InChIKeyAVPCLQHLPIGVTB-YPMHNXCESA-N
MW276.77 g/mol
LogP3.48
Rot. Bonds4

About (2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol

(2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol (PubChem CID 162417832) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is (2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol
PubChem CID162417832
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name(2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol
SMILESC=C[C@H](c1c(C)nn(-c2ccccc2)c1Cl)[C@@H](C)O
InChIInChI=1S/C15H17ClN2O/c1-4-13(11(3)19)14-10(2)17-18(15(14)16)12-8-6-5-7-9-12/h4-9,11,13,19H,1H2,2-3H3/t11-,13+/m1/s1
InChIKeyAVPCLQHLPIGVTB-YPMHNXCESA-N
XLogP3.48
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-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 (2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol?
The IUPAC name of (2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol (CID 162417832) is (2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol.
What is the SMILES notation for (2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol?
The canonical SMILES for (2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol is C=C[C@H](c1c(C)nn(-c2ccccc2)c1Cl)[C@@H](C)O.
What is the InChIKey of (2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol?
The InChIKey is AVPCLQHLPIGVTB-YPMHNXCESA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-4-13(11(3)19)14-10(2)17-18(15(14)16)12-8-6-5-7-9-12/h4-9,11,13,19H,1H2,2-3H3/t11-,13+/m1/s1.
What are the key properties of (2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol?
(2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol has a molecular weight of 276.77 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)pent-4-en-2-ol is sourced from PubChem (CID 162417832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).