(E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid

C10H13N3O3 — CID 19616648

IUPAC(E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCN(Cc1ccnn1C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H13N3O3/c1-12(9(14)3-4-10(15)16)7-8-5-6-11-13(8)2/h3-6H,7H2,1-2H3,(H,15,16)/b4-3+
InChIKeyFGRMYSRSCBQWAC-ONEGZZNKSA-N
MW223.23 g/mol
LogP0.02
Rot. Bonds4

About (E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid

(E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 19616648) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is (E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID19616648
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name(E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCN(Cc1ccnn1C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C10H13N3O3/c1-12(9(14)3-4-10(15)16)7-8-5-6-11-13(8)2/h3-6H,7H2,1-2H3,(H,15,16)/b4-3+
InChIKeyFGRMYSRSCBQWAC-ONEGZZNKSA-N
XLogP0.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.02
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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Related Compounds

(E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one
CID 176702359
3-{(2-Carboxyethyl)[2-(5-methylpyrazol-1-yl)-ethyl]amino} propionic acid
CID 34253360
N-[(1-ethylpyrazol-3-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 19449907
2,2,2-trifluoro-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]acetamide
CID 19452161
N-[(2-ethylpyrazol-3-yl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 19454340
2,2,2-trifluoro-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19458260
N-Methyl-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)acetyl)glycine
CID 43356193
2-[Ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetic acid
CID 54901464
2-[Propan-2-yl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetic acid
CID 60830528
2-[Propyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetic acid
CID 61013027
4-[3-(Trifluoromethyl)pyrazol-1-yl]but-2-enoic acid
CID 76941026
3-Methyl-4-[3-(trifluoromethyl)pyrazol-1-yl]but-2-enoic acid
CID 76975032

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid (CID 19616648) is (E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid is CN(Cc1ccnn1C)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is FGRMYSRSCBQWAC-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-12(9(14)3-4-10(15)16)7-8-5-6-11-13(8)2/h3-6H,7H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of (E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 19616648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).