1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

C16H17N3O3 — CID 168691484

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2cnn(Cc3ccccc3)c2)C1
InChIInChI=1S/C16H17N3O3/c20-15-6-14(16(21)22)11-18(15)8-13-7-17-19(10-13)9-12-4-2-1-3-5-12/h1-5,7,10,14H,6,8-9,11H2,(H,21,22)
InChIKeyOFMCLMUNCJDCLH-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.36
Rot. Bonds5

About 1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691484) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691484
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(Cc2cnn(Cc3ccccc3)c2)C1
InChIInChI=1S/C16H17N3O3/c20-15-6-14(16(21)22)11-18(15)8-13-7-17-19(10-13)9-12-4-2-1-3-5-12/h1-5,7,10,14H,6,8-9,11H2,(H,21,22)
InChIKeyOFMCLMUNCJDCLH-UHFFFAOYSA-N
XLogP1.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501848
(3R)-1-benzyl-5-oxo-N-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 42032570
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
(3R)-N-[(1-benzylpyrazol-4-yl)methyl]-N,1-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 94097512
N-(1-benzylpyrazol-4-yl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 55946936
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137735
(3S)-1-benzyl-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 29128951
1-benzyl-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 24979026
(3R)-5-oxo-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 686357
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94471729

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691484) is 1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(Cc2cnn(Cc3ccccc3)c2)C1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is OFMCLMUNCJDCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15-6-14(16(21)22)11-18(15)8-13-7-17-19(10-13)9-12-4-2-1-3-5-12/h1-5,7,10,14H,6,8-9,11H2,(H,21,22).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).