7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H25N3O2 — CID 83084003

IUPAC7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc(CN2C3CCC2C(C(=O)O)C3)c(C(C)(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)14-10(8-18(4)17-14)9-19-11-5-6-13(19)12(7-11)15(20)21/h8,11-13H,5-7,9H2,1-4H3,(H,20,21)
InChIKeySCJQOLPADUIZGW-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.16
Rot. Bonds3

About 7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 83084003) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID83084003
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1cc(CN2C3CCC2C(C(=O)O)C3)c(C(C)(C)C)n1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)14-10(8-18(4)17-14)9-19-11-5-6-13(19)12(7-11)15(20)21/h8,11-13H,5-7,9H2,1-4H3,(H,20,21)
InChIKeySCJQOLPADUIZGW-UHFFFAOYSA-N
XLogP2.16
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 83084003) is 7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cn1cc(CN2C3CCC2C(C(=O)O)C3)c(C(C)(C)C)n1.
What is the InChIKey of 7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SCJQOLPADUIZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)14-10(8-18(4)17-14)9-19-11-5-6-13(19)12(7-11)15(20)21/h8,11-13H,5-7,9H2,1-4H3,(H,20,21).
What are the key properties of 7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 83084003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).