2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid

C16H22N4O2 — CID 122128934

IUPAC2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cc(-c2cccnc2)n[nH]1)C(=O)O
InChIInChI=1S/C16H22N4O2/c1-3-16(4-2,15(21)22)11-18-10-13-8-14(20-19-13)12-6-5-7-17-9-12/h5-9,18H,3-4,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyXDWQVFHSJOYJLO-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.45
Rot. Bonds8

About 2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid

2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid (PubChem CID 122128934) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid
PubChem CID122128934
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cc(-c2cccnc2)n[nH]1)C(=O)O
InChIInChI=1S/C16H22N4O2/c1-3-16(4-2,15(21)22)11-18-10-13-8-14(20-19-13)12-6-5-7-17-9-12/h5-9,18H,3-4,10-11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyXDWQVFHSJOYJLO-UHFFFAOYSA-N
XLogP2.45
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid (CID 122128934) is 2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid is CCC(CC)(CNCc1cc(-c2cccnc2)n[nH]1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid?
The InChIKey is XDWQVFHSJOYJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-16(4-2,15(21)22)11-18-10-13-8-14(20-19-13)12-6-5-7-17-9-12/h5-9,18H,3-4,10-11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid?
2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid has a molecular weight of 302.38 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3-pyridin-3-yl-1H-pyrazol-5-yl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 122128934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).