(E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid

C8H11N3O2 — CID 103252130

IUPAC(E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid
SMILESCn1nccc1CN/C=C/C(=O)O
InChIInChI=1S/C8H11N3O2/c1-11-7(2-5-10-11)6-9-4-3-8(12)13/h2-5,9H,6H2,1H3,(H,12,13)/b4-3+
InChIKeyQFWOLGHHYLEFQH-ONEGZZNKSA-N
MW181.19 g/mol
LogP0.11
Rot. Bonds4

About (E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid

(E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid (PubChem CID 103252130) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is (E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid
PubChem CID103252130
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name(E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid
SMILESCn1nccc1CN/C=C/C(=O)O
InChIInChI=1S/C8H11N3O2/c1-11-7(2-5-10-11)6-9-4-3-8(12)13/h2-5,9H,6H2,1H3,(H,12,13)/b4-3+
InChIKeyQFWOLGHHYLEFQH-ONEGZZNKSA-N
XLogP0.11
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19292671
3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76989072
(E)-3-[2-[(2-methylpyrazol-3-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107525892
2-[(2-methylpyrazol-3-yl)methylamino]propanoic acid
CID 61499577
3-[(2-methylpyrazol-3-yl)methylamino]propanoic acid
CID 43663377
2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303675
2-amino-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 63302579
2-ethyl-4-[(2-methylpyrazol-3-yl)methylamino]but-2-enoic acid
CID 103252118
1-methoxy-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 131154196
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303802
2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 79801072
3,6-dimethyl-2-[(2-methylpyrazol-3-yl)methylcarbamoyl]benzoic acid
CID 103429066

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid (CID 103252130) is (E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid is Cn1nccc1CN/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid?
The InChIKey is QFWOLGHHYLEFQH-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-11-7(2-5-10-11)6-9-4-3-8(12)13/h2-5,9H,6H2,1H3,(H,12,13)/b4-3+.
What are the key properties of (E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid?
(E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2-methylpyrazol-3-yl)methylamino]prop-2-enoic acid is sourced from PubChem (CID 103252130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).