3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

C13H19N3O2 — CID 82868704

IUPAC3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1ccc(CNC2C3CCC(C3)C2C(=O)O)n1
InChIInChI=1S/C13H19N3O2/c1-16-5-4-10(15-16)7-14-12-9-3-2-8(6-9)11(12)13(17)18/h4-5,8-9,11-12,14H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyBCAIUXHRHAWQKY-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.01
Rot. Bonds4

About 3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 82868704) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID82868704
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCn1ccc(CNC2C3CCC(C3)C2C(=O)O)n1
InChIInChI=1S/C13H19N3O2/c1-16-5-4-10(15-16)7-14-12-9-3-2-8(6-9)11(12)13(17)18/h4-5,8-9,11-12,14H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyBCAIUXHRHAWQKY-UHFFFAOYSA-N
XLogP1.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methylpyrazol-3-yl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 19620276
3-[(1,5-dimethylpyrazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 79596652
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 116580777
3-[(3-cyclopropylimidazol-4-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 66141271
2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 82873513
2-[(1-methylpyrazol-3-yl)methylamino]cyclohexan-1-ol
CID 78967242
2-cyclopropyl-2-[(1-methylpyrazol-3-yl)methylamino]acetic acid
CID 82868834
3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 114322222
1-N-[(1-methylpyrazol-3-yl)methyl]cyclobutane-1,3-diamine
CID 82882921
N-[(1-methylpyrazol-3-yl)methyl]-1-oxothian-4-amine
CID 82881570
[4-[(1-methylpyrazol-3-yl)methylamino]cyclohexyl]methanol
CID 103753154
3-[(5-bromo-3-pyridinyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 113454684

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 82868704) is 3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is Cn1ccc(CNC2C3CCC(C3)C2C(=O)O)n1.
What is the InChIKey of 3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BCAIUXHRHAWQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-16-5-4-10(15-16)7-14-12-9-3-2-8(6-9)11(12)13(17)18/h4-5,8-9,11-12,14H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-3-yl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 82868704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).