2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid

C14H23ClN2O2 — CID 83148157

IUPAC2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCCc1nn(CC)c(CC(C)(C(=O)O)C(C)C)c1Cl
InChIInChI=1S/C14H23ClN2O2/c1-6-10-12(15)11(17(7-2)16-10)8-14(5,9(3)4)13(18)19/h9H,6-8H2,1-5H3,(H,18,19)
InChIKeyWZXWLIXBEAOOFP-UHFFFAOYSA-N
MW286.80 g/mol
LogP3.41
Rot. Bonds6

About 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid

2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid (PubChem CID 83148157) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid
PubChem CID83148157
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid
SMILESCCc1nn(CC)c(CC(C)(C(=O)O)C(C)C)c1Cl
InChIInChI=1S/C14H23ClN2O2/c1-6-10-12(15)11(17(7-2)16-10)8-14(5,9(3)4)13(18)19/h9H,6-8H2,1-5H3,(H,18,19)
InChIKeyWZXWLIXBEAOOFP-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-5-[2-(chloromethyl)-2,3-dimethylbutyl]-1,3-diethylpyrazole
CID 83152816
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026711
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-methylbut-3-en-1-ol
CID 102641943
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one
CID 115778561
1-amino-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116548422
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-one
CID 116708338
4-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-3,3,4-trimethylpentan-2-one
CID 116573649
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfinyl]butanoic acid
CID 66113484
2-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-2,3-dimethylbutanoic acid
CID 83149292
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458608
1-(azepan-2-yl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanone
CID 116582605
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-ethylheptan-2-one
CID 115778515

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid (CID 83148157) is 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid is CCc1nn(CC)c(CC(C)(C(=O)O)C(C)C)c1Cl.
What is the InChIKey of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
The InChIKey is WZXWLIXBEAOOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2/c1-6-10-12(15)11(17(7-2)16-10)8-14(5,9(3)4)13(18)19/h9H,6-8H2,1-5H3,(H,18,19).
What are the key properties of 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid?
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid has a molecular weight of 286.80 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 83148157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).