5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane

C17H19ClN2O3 — CID 178146710

IUPAC5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane
SMILESC=C1C(=O)OC(c2ccc(Cl)cc2-c2cnn(C)c2)C1O.CC
InChIInChI=1S/C15H13ClN2O3.C2H6/c1-8-13(19)14(21-15(8)20)11-4-3-10(16)5-12(11)9-6-17-18(2)7-9;1-2/h3-7,13-14,19H,1H2,2H3;1-2H3
InChIKeySFJSJZNDLYHXRP-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.28
Rot. Bonds2

About 5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane

5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane (PubChem CID 178146710) has the molecular formula C17H19ClN2O3 and a molecular weight of 334.80 g/mol. Its IUPAC name is 5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane.

Molecular Properties

Compound Name5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane
PubChem CID178146710
Molecular FormulaC17H19ClN2O3
Molecular Weight334.80 g/mol
Exact Mass334.11
IUPAC Name5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane
SMILESC=C1C(=O)OC(c2ccc(Cl)cc2-c2cnn(C)c2)C1O.CC
InChIInChI=1S/C15H13ClN2O3.C2H6/c1-8-13(19)14(21-15(8)20)11-4-3-10(16)5-12(11)9-6-17-18(2)7-9;1-2/h3-7,13-14,19H,1H2,2H3;1-2H3
InChIKeySFJSJZNDLYHXRP-UHFFFAOYSA-N
XLogP3.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid
CID 178146812
9-chloro-4-(1-methylpyrazol-4-yl)-2H-benzo[h]isoquinolin-1-one
CID 15983766
4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile
CID 178146760
6-chloro-2-(1-methylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 114672943
(3-chlorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 43161643
2-fluoro-6-(1-methylpyrazol-4-yl)benzoic acid
CID 114560297
4-(2-fluoro-5-methylphenyl)-1-methylpyrazole
CID 59578603
2-chloro-3-(1-methylpyrazol-4-yl)-N-propan-2-ylaniline
CID 137457243
2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714994
5-(4-chlorophenyl)-1-methyl-7-(1-methylpyrazol-4-yl)imidazo[4,5-c]pyridin-4-one
CID 118426614
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
1-methyl-4-[2-(2-methyl-4,5-dimethylideneoxolan-2-yl)phenyl]pyrazole
CID 178146839

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane?
The IUPAC name of 5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane (CID 178146710) is 5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane.
What is the SMILES notation for 5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane?
The canonical SMILES for 5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane is C=C1C(=O)OC(c2ccc(Cl)cc2-c2cnn(C)c2)C1O.CC.
What is the InChIKey of 5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane?
The InChIKey is SFJSJZNDLYHXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3.C2H6/c1-8-13(19)14(21-15(8)20)11-4-3-10(16)5-12(11)9-6-17-18(2)7-9;1-2/h3-7,13-14,19H,1H2,2H3;1-2H3.
What are the key properties of 5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane?
5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane has a molecular weight of 334.80 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-4-hydroxy-3-methylideneoxolan-2-one;ethane is sourced from PubChem (CID 178146710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).