3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H25N3O2 — CID 65069449

IUPAC3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(C)c(C)c1C(C)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C16H25N3O2/c1-8(13-9(2)18-19(4)10(13)3)17-15-12-6-5-11(7-12)14(15)16(20)21/h8,11-12,14-15,17H,5-7H2,1-4H3,(H,20,21)
InChIKeyQONSDICVTFXXFE-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.19
Rot. Bonds4

About 3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 65069449) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID65069449
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(C)c(C)c1C(C)NC1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C16H25N3O2/c1-8(13-9(2)18-19(4)10(13)3)17-15-12-6-5-11(7-12)14(15)16(20)21/h8,11-12,14-15,17H,5-7H2,1-4H3,(H,20,21)
InChIKeyQONSDICVTFXXFE-UHFFFAOYSA-N
XLogP2.19
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 65069449) is 3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1nn(C)c(C)c1C(C)NC1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QONSDICVTFXXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-8(13-9(2)18-19(4)10(13)3)17-15-12-6-5-11(7-12)14(15)16(20)21/h8,11-12,14-15,17H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 65069449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).