2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid

C14H21ClN2O4 — CID 103974525

IUPAC2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1c(Cl)c(CC)nn1C)C(=O)O
InChIInChI=1S/C14H21ClN2O4/c1-5-9-11(15)10(17(4)16-9)8-14(6-2,12(18)19)13(20)21-7-3/h5-8H2,1-4H3,(H,18,19)
InChIKeyUAJATGCGJDSZEA-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.22
Rot. Bonds7

About 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid

2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid (PubChem CID 103974525) has the molecular formula C14H21ClN2O4 and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid
PubChem CID103974525
Molecular FormulaC14H21ClN2O4
Molecular Weight316.79 g/mol
Exact Mass316.12
IUPAC Name2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1c(Cl)c(CC)nn1C)C(=O)O
InChIInChI=1S/C14H21ClN2O4/c1-5-9-11(15)10(17(4)16-9)8-14(6-2,12(18)19)13(20)21-7-3/h5-8H2,1-4H3,(H,18,19)
InChIKeyUAJATGCGJDSZEA-UHFFFAOYSA-N
XLogP2.22
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylbut-3-enoate
CID 102639020
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-hydroxy-2-methylpropanal
CID 66037669
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-2,3-dimethylbutan-2-ol
CID 114228361
1-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-methylpropan-2-ol
CID 66037920
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-2-methylpropanoic acid
CID 81227720
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2,2-dimethylpropan-1-ol
CID 66026714
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 79450201
(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702822
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-fluorobutan-1-amine
CID 112565954
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
2-[(2,6-dichlorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974448

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid?
The IUPAC name of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid (CID 103974525) is 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid?
The canonical SMILES for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid is CCOC(=O)C(CC)(Cc1c(Cl)c(CC)nn1C)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid?
The InChIKey is UAJATGCGJDSZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O4/c1-5-9-11(15)10(17(4)16-9)8-14(6-2,12(18)19)13(20)21-7-3/h5-8H2,1-4H3,(H,18,19).
What are the key properties of 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid?
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid has a molecular weight of 316.79 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 103974525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).