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

C12H18ClN3O3 — CID 114351830

IUPAC1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCc1nn(C)c(CN2CC(O)CC2C(=O)O)c1Cl
InChIInChI=1S/C12H18ClN3O3/c1-3-8-11(13)10(15(2)14-8)6-16-5-7(17)4-9(16)12(18)19/h7,9,17H,3-6H2,1-2H3,(H,18,19)
InChIKeySHWVWIHGXPZMOS-UHFFFAOYSA-N
MW287.75 g/mol
LogP0.66
Rot. Bonds4

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

1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 114351830) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID114351830
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCc1nn(C)c(CN2CC(O)CC2C(=O)O)c1Cl
InChIInChI=1S/C12H18ClN3O3/c1-3-8-11(13)10(15(2)14-8)6-16-5-7(17)4-9(16)12(18)19/h7,9,17H,3-6H2,1-2H3,(H,18,19)
InChIKeySHWVWIHGXPZMOS-UHFFFAOYSA-N
XLogP0.66
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 106672188
(3S)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidin-3-ol
CID 107225981
(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 67718958
2-[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339257
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83070479
1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351284
4-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 114351745
(2S,4R)-4-hydroxy-1-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 88652438
1-[(1-butyltetrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351710
(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 106702822
1-[(3-cyclopropylimidazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351450
2-(bromomethyl)-1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 80674648

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 114351830) is 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCc1nn(C)c(CN2CC(O)CC2C(=O)O)c1Cl.
What is the InChIKey of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SHWVWIHGXPZMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-3-8-11(13)10(15(2)14-8)6-16-5-7(17)4-9(16)12(18)19/h7,9,17H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 287.75 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114351830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).