(E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid

C11H14N4O4 — CID 109374295

IUPAC(E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
SMILESCC(Cn1cccn1)NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H14N4O4/c1-8(7-15-6-2-5-12-15)13-11(19)14-9(16)3-4-10(17)18/h2-6,8H,7H2,1H3,(H,17,18)(H2,13,14,16,19)/b4-3+
InChIKeyHDHCUEOSRCCDMK-ONEGZZNKSA-N
MW266.26 g/mol
LogP-0.26
Rot. Bonds5

About (E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid

(E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid (PubChem CID 109374295) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is (E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
PubChem CID109374295
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name(E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
SMILESCC(Cn1cccn1)NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H14N4O4/c1-8(7-15-6-2-5-12-15)13-11(19)14-9(16)3-4-10(17)18/h2-6,8H,7H2,1H3,(H,17,18)(H2,13,14,16,19)/b4-3+
InChIKeyHDHCUEOSRCCDMK-ONEGZZNKSA-N
XLogP-0.26
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-0.26
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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Related Compounds

2-[2-oxo-2-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)ethoxy]acetic acid
CID 61460963
2-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54951710
3-hydroxy-2-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 61460931
3-[5-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 76907215
1,1-diethyl-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 115583841
1-(4-methylphenyl)-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94116600
1-(1-pyrazol-1-ylpropan-2-yl)-3-pyridin-2-ylurea
CID 47250982
2-bromo-N-(1-pyrazol-1-ylpropan-2-yl)butanamide
CID 62854654
2-[1-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)cyclopentyl]acetic acid
CID 64702045
2-methyl-3-(1-pyrazol-1-ylpropan-2-ylamino)propanoic acid
CID 61462644
N-[(2R)-1-pyrazol-1-ylpropan-2-yl]azetidine-1-carboxamide
CID 94031085
2-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)benzoic acid
CID 60940603

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid (CID 109374295) is (E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid is CC(Cn1cccn1)NC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
The InChIKey is HDHCUEOSRCCDMK-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-8(7-15-6-2-5-12-15)13-11(19)14-9(16)3-4-10(17)18/h2-6,8H,7H2,1H3,(H,17,18)(H2,13,14,16,19)/b4-3+.
What are the key properties of (E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid?
(E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid has a molecular weight of 266.26 g/mol, XLogP of -0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(1-pyrazol-1-ylpropan-2-ylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 109374295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).