2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid

C13H19N3O3 — CID 55134523

IUPAC2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C13H19N3O3/c1-10(2)7-16(9-13(18)19)12(17)5-4-11-6-14-15(3)8-11/h4-6,8,10H,7,9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyABNQXPCVAWLKEK-SNAWJCMRSA-N
MW265.31 g/mol
LogP1.00
Rot. Bonds6

About 2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid

2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 55134523) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
PubChem CID55134523
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)/C=C/c1cnn(C)c1
InChIInChI=1S/C13H19N3O3/c1-10(2)7-16(9-13(18)19)12(17)5-4-11-6-14-15(3)8-11/h4-6,8,10H,7,9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyABNQXPCVAWLKEK-SNAWJCMRSA-N
XLogP1.00
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid (CID 55134523) is 2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)/C=C/c1cnn(C)c1.
What is the InChIKey of 2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is ABNQXPCVAWLKEK-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10(2)7-16(9-13(18)19)12(17)5-4-11-6-14-15(3)8-11/h4-6,8,10H,7,9H2,1-3H3,(H,18,19)/b5-4+.
What are the key properties of 2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid?
2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 55134523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).