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

C14H22ClN3O2 — CID 83080450

IUPAC1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCn1nc(C)c(Cl)c1CN1CCCC1(CC)C(=O)O
InChIInChI=1S/C14H22ClN3O2/c1-4-14(13(19)20)7-6-8-17(14)9-11-12(15)10(3)16-18(11)5-2/h4-9H2,1-3H3,(H,19,20)
InChIKeyXPWGEYXAKRFFJV-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.69
Rot. Bonds5

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

1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83080450) has the molecular formula C14H22ClN3O2 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83080450
Molecular FormulaC14H22ClN3O2
Molecular Weight299.80 g/mol
Exact Mass299.14
IUPAC Name1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCn1nc(C)c(Cl)c1CN1CCCC1(CC)C(=O)O
InChIInChI=1S/C14H22ClN3O2/c1-4-14(13(19)20)7-6-8-17(14)9-11-12(15)10(3)16-18(11)5-2/h4-9H2,1-3H3,(H,19,20)
InChIKeyXPWGEYXAKRFFJV-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83070479
1-benzyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83070927
2-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080275
2-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080112
2-ethyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83071303
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclobutan-1-ol
CID 79081888
[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methanol
CID 66024347
1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080124
2-ethyl-1-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 83080106
1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079591
1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114489125
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione
CID 66061094

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83080450) is 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is CCn1nc(C)c(Cl)c1CN1CCCC1(CC)C(=O)O.
What is the InChIKey of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is XPWGEYXAKRFFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2/c1-4-14(13(19)20)7-6-8-17(14)9-11-12(15)10(3)16-18(11)5-2/h4-9H2,1-3H3,(H,19,20).
What are the key properties of 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 299.80 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83080450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).