(2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

C12H19N3O2 — CID 28844042

IUPAC(2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCn1cc(CN2CCC[C@H]2C(=O)O)c(C)n1
InChIInChI=1S/C12H19N3O2/c1-3-15-8-10(9(2)13-15)7-14-6-4-5-11(14)12(16)17/h8,11H,3-7H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyDXCLXLXAMNVNDB-NSHDSACASA-N
MW237.30 g/mol
LogP1.26
Rot. Bonds4

About (2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 28844042) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID28844042
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCn1cc(CN2CCC[C@H]2C(=O)O)c(C)n1
InChIInChI=1S/C12H19N3O2/c1-3-15-8-10(9(2)13-15)7-14-6-4-5-11(14)12(16)17/h8,11H,3-7H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyDXCLXLXAMNVNDB-NSHDSACASA-N
XLogP1.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 45234559
(2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-2-carboxamide
CID 42197948
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(2-pyridin-3-yloxyphenyl)pyrrolidine-2-carboxamide
CID 45236373
1-ethylpyrrolidine-2-carboxylic acid
CID 19371949
(2S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 28844021
[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanol
CID 43817876
1-[(1-ethylindol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 65056473
CID 66737893
CID 66737893
(1S,11R)-2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199321
[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51594824
1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056522
1-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119908943

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid (CID 28844042) is (2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid is CCn1cc(CN2CCC[C@H]2C(=O)O)c(C)n1.
What is the InChIKey of (2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DXCLXLXAMNVNDB-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-15-8-10(9(2)13-15)7-14-6-4-5-11(14)12(16)17/h8,11H,3-7H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28844042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).