3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid

C12H17ClN2O3 — CID 114533801

IUPAC3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCc1nn(C)c(CC2(C(=O)O)CCOC2C)c1Cl
InChIInChI=1S/C12H17ClN2O3/c1-7-10(13)9(15(3)14-7)6-12(11(16)17)4-5-18-8(12)2/h8H,4-6H2,1-3H3,(H,16,17)
InChIKeyORFZYBJQIVHEPJ-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.80
Rot. Bonds3

About 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid

3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid (PubChem CID 114533801) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid
PubChem CID114533801
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCc1nn(C)c(CC2(C(=O)O)CCOC2C)c1Cl
InChIInChI=1S/C12H17ClN2O3/c1-7-10(13)9(15(3)14-7)6-12(11(16)17)4-5-18-8(12)2/h8H,4-6H2,1-3H3,(H,16,17)
InChIKeyORFZYBJQIVHEPJ-UHFFFAOYSA-N
XLogP1.80
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclopropan-1-amine
CID 66025319
2-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]oxolane-3-carboxylic acid
CID 114533828
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclobutan-1-ol
CID 79081887
3-(2-hydroxyethyl)-2-methyloxolane-3-carboxylic acid
CID 114533650
4-chloro-5-[[1-(chloromethyl)cyclopentyl]methyl]-1,3-dimethylpyrazole
CID 66033786
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116604206
2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid
CID 103005136
3-[(4-fluoro-2-methylphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533775
1-(1-aminocyclopentyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanone
CID 116558902
5-[[3-(bromomethyl)oxolan-3-yl]methyl]-4-chloro-1,3-dimethylpyrazole
CID 66042437
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
CID 79062584
5-[[1-(bromomethyl)cyclobutyl]methyl]-4-chloro-1,3-dimethylpyrazole
CID 66049102

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid (CID 114533801) is 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid is Cc1nn(C)c(CC2(C(=O)O)CCOC2C)c1Cl.
What is the InChIKey of 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid?
The InChIKey is ORFZYBJQIVHEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-7-10(13)9(15(3)14-7)6-12(11(16)17)4-5-18-8(12)2/h8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid?
3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid has a molecular weight of 272.73 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 114533801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).