1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid

C19H25N3O2 — CID 122046896

IUPAC1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)c1nn(Cc2ccccc2)cc1CN1CC(C(=O)O)C1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)17-15(10-21-11-16(12-21)18(23)24)13-22(20-17)9-14-7-5-4-6-8-14/h4-8,13,16H,9-12H2,1-3H3,(H,23,24)
InChIKeySBZAJBDFUVZTON-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.75
Rot. Bonds5

About 1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid

1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid (PubChem CID 122046896) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid
PubChem CID122046896
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid
SMILESCC(C)(C)c1nn(Cc2ccccc2)cc1CN1CC(C(=O)O)C1
InChIInChI=1S/C19H25N3O2/c1-19(2,3)17-15(10-21-11-16(12-21)18(23)24)13-22(20-17)9-14-7-5-4-6-8-14/h4-8,13,16H,9-12H2,1-3H3,(H,23,24)
InChIKeySBZAJBDFUVZTON-UHFFFAOYSA-N
XLogP2.75
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzylazetidine;1-benzylazetidine-3-carboxylic acid
CID 161198562
1-[1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120968069
1-[(4-phenylphenyl)methyl]azetidine-3-carboxylic acid
CID 59451803
1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451795
2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073257
1-[[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122040766
1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125500
1-(1-benzylazetidin-3-yl)-2-methylbutan-1-one
CID 170701764
methane;1-[[4-(2-phenylacetyl)phenyl]methyl]azetidine-3-carboxylic acid;1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 159528463
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122040617
1-[[4-[3-(2-tert-butylphenyl)-2-oxoimidazolidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 69316389

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid (CID 122046896) is 1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid is CC(C)(C)c1nn(Cc2ccccc2)cc1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid?
The InChIKey is SBZAJBDFUVZTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-19(2,3)17-15(10-21-11-16(12-21)18(23)24)13-22(20-17)9-14-7-5-4-6-8-14/h4-8,13,16H,9-12H2,1-3H3,(H,23,24).
What are the key properties of 1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid?
1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid has a molecular weight of 327.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122046896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).