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

C14H22ClN3O2 — CID 83070479

IUPAC1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCc1nn(C)c(CN2CCCC2(CC)C(=O)O)c1Cl
InChIInChI=1S/C14H22ClN3O2/c1-4-10-12(15)11(17(3)16-10)9-18-8-6-7-14(18,5-2)13(19)20/h4-9H2,1-3H3,(H,19,20)
InChIKeyIFMASVGAROVONM-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.47
Rot. Bonds5

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

1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83070479) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83070479
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCc1nn(C)c(CN2CCCC2(CC)C(=O)O)c1Cl
InChIInChI=1S/C14H22ClN3O2/c1-4-10-12(15)11(17(3)16-10)9-18-8-6-7-14(18,5-2)13(19)20/h4-9H2,1-3H3,(H,19,20)
InChIKeyIFMASVGAROVONM-UHFFFAOYSA-N
XLogP2.47
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080450
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
2-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080112
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
CID 81115995
1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080124
1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114489125
1-(2-aminoethyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070850
(3S)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-3-ol
CID 107225981
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351830
2-ethyl-1-octylpyrrolidine-2-carboxylic acid
CID 83079650
1-decyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83080199
(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702822

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83070479) is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is CCc1nn(C)c(CN2CCCC2(CC)C(=O)O)c1Cl.
What is the InChIKey of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is IFMASVGAROVONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-4-10-12(15)11(17(3)16-10)9-18-8-6-7-14(18,5-2)13(19)20/h4-9H2,1-3H3,(H,19,20).
What are the key properties of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 299.80 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83070479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).