3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid

C12H19N3O2 — CID 55041385

IUPAC3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
SMILESCCn1cc(CN(CCC(=O)O)C2CC2)cn1
InChIInChI=1S/C12H19N3O2/c1-2-15-9-10(7-13-15)8-14(11-3-4-11)6-5-12(16)17/h7,9,11H,2-6,8H2,1H3,(H,16,17)
InChIKeyNXQZRCOHDPJOKY-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.34
Rot. Bonds7

About 3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid

3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid (PubChem CID 55041385) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
PubChem CID55041385
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
SMILESCCn1cc(CN(CCC(=O)O)C2CC2)cn1
InChIInChI=1S/C12H19N3O2/c1-2-15-9-10(7-13-15)8-14(11-3-4-11)6-5-12(16)17/h7,9,11H,2-6,8H2,1H3,(H,16,17)
InChIKeyNXQZRCOHDPJOKY-UHFFFAOYSA-N
XLogP1.34
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid (CID 55041385) is 3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid is CCn1cc(CN(CCC(=O)O)C2CC2)cn1.
What is the InChIKey of 3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid?
The InChIKey is NXQZRCOHDPJOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-15-9-10(7-13-15)8-14(11-3-4-11)6-5-12(16)17/h7,9,11H,2-6,8H2,1H3,(H,16,17).
What are the key properties of 3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid?
3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 55041385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).