4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one

C20H18ClN3O3 — CID 123508987

IUPAC4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one
SMILESCC#Cc1cc(Cl)c(-c2c(O)n(Cc3ccccn3)[nH]c2=O)c(OCC)c1
InChIInChI=1S/C20H18ClN3O3/c1-3-7-13-10-15(21)17(16(11-13)27-4-2)18-19(25)23-24(20(18)26)12-14-8-5-6-9-22-14/h5-6,8-11,26H,4,12H2,1-2H3,(H,23,25)
InChIKeyNITYQIMMFHSTHB-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.42
Rot. Bonds5

About 4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one

4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one (PubChem CID 123508987) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one
PubChem CID123508987
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one
SMILESCC#Cc1cc(Cl)c(-c2c(O)n(Cc3ccccn3)[nH]c2=O)c(OCC)c1
InChIInChI=1S/C20H18ClN3O3/c1-3-7-13-10-15(21)17(16(11-13)27-4-2)18-19(25)23-24(20(18)26)12-14-8-5-6-9-22-14/h5-6,8-11,26H,4,12H2,1-2H3,(H,23,25)
InChIKeyNITYQIMMFHSTHB-UHFFFAOYSA-N
XLogP3.42
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one?
The IUPAC name of 4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one (CID 123508987) is 4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one?
The canonical SMILES for 4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one is CC#Cc1cc(Cl)c(-c2c(O)n(Cc3ccccn3)[nH]c2=O)c(OCC)c1.
What is the InChIKey of 4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one?
The InChIKey is NITYQIMMFHSTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-3-7-13-10-15(21)17(16(11-13)27-4-2)18-19(25)23-24(20(18)26)12-14-8-5-6-9-22-14/h5-6,8-11,26H,4,12H2,1-2H3,(H,23,25).
What are the key properties of 4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one?
4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one has a molecular weight of 383.84 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-3-hydroxy-2-(pyridin-2-ylmethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 123508987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).