(E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid

C7H7N3O3 — CID 71670290

IUPAC(E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccn[nH]1
InChIInChI=1S/C7H7N3O3/c11-6(1-2-7(12)13)9-5-3-4-8-10-5/h1-4H,(H,12,13)(H2,8,9,10,11)/b2-1+
InChIKeyQPKKFCZPTIZVKB-OWOJBTEDSA-N
MW181.15 g/mol
LogP-0.01
Rot. Bonds3

About (E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid

(E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid (PubChem CID 71670290) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is (E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid
PubChem CID71670290
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Name(E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccn[nH]1
InChIInChI=1S/C7H7N3O3/c11-6(1-2-7(12)13)9-5-3-4-8-10-5/h1-4H,(H,12,13)(H2,8,9,10,11)/b2-1+
InChIKeyQPKKFCZPTIZVKB-OWOJBTEDSA-N
XLogP-0.01
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-(1H-pyrazol-5-yl)prop-2-enamide
CID 61393054
N-(1H-pyrazol-5-yl)-3-pyridin-4-ylprop-2-enamide
CID 70007700
3-(4-bromophenyl)-N-(1H-pyrazol-5-yl)prop-2-enamide
CID 61393521
N-(1H-pyrazol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 61393043
3-(5-methylfuran-2-yl)-N-(1H-pyrazol-5-yl)prop-2-enamide
CID 61393608
N-(1H-pyrazol-5-yl)benzamide
CID 23298723
(E)-3-[4-(methoxymethoxy)phenyl]-N-(1H-pyrazol-5-yl)prop-2-enamide
CID 110501197
2-[2-oxo-2-(1H-pyrazol-5-ylamino)ethoxy]acetic acid
CID 61393398
2,2-dichloro-N-(1H-pyrazol-5-yl)propanamide
CID 126995468
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
2-(1H-pyrazol-5-ylamino)acetic acid
CID 19590120
(Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
CID 92856187

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid (CID 71670290) is (E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccn[nH]1.
What is the InChIKey of (E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid?
The InChIKey is QPKKFCZPTIZVKB-OWOJBTEDSA-N. The full InChI is InChI=1S/C7H7N3O3/c11-6(1-2-7(12)13)9-5-3-4-8-10-5/h1-4H,(H,12,13)(H2,8,9,10,11)/b2-1+.
What are the key properties of (E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid?
(E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid has a molecular weight of 181.15 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(1H-pyrazol-5-ylamino)but-2-enoic acid is sourced from PubChem (CID 71670290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).