4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid

C11H14N4O4 — CID 43171422

IUPAC4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESCn1nccc1/C=C/C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C11H14N4O4/c1-15-7(4-5-13-15)2-3-10(17)14-8(11(18)19)6-9(12)16/h2-5,8H,6H2,1H3,(H2,12,16)(H,14,17)(H,18,19)/b3-2+
InChIKeyXDZQXJIPVNNDRB-NSCUHMNNSA-N
MW266.26 g/mol
LogP-1.12
Rot. Bonds6

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

4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 43171422) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
PubChem CID43171422
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESCn1nccc1/C=C/C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C11H14N4O4/c1-15-7(4-5-13-15)2-3-10(17)14-8(11(18)19)6-9(12)16/h2-5,8H,6H2,1H3,(H2,12,16)(H,14,17)(H,18,19)/b3-2+
InChIKeyXDZQXJIPVNNDRB-NSCUHMNNSA-N
XLogP-1.12
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid (CID 43171422) is 4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid is Cn1nccc1/C=C/C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The InChIKey is XDZQXJIPVNNDRB-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-15-7(4-5-13-15)2-3-10(17)14-8(11(18)19)6-9(12)16/h2-5,8H,6H2,1H3,(H2,12,16)(H,14,17)(H,18,19)/b3-2+.
What are the key properties of 4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 266.26 g/mol, XLogP of -1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 43171422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).