(E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid

C10H15N3O2 — CID 103255400

IUPAC(E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid
SMILESCc1nn(C)c(C)c1CN/C=C/C(=O)O
InChIInChI=1S/C10H15N3O2/c1-7-9(8(2)13(3)12-7)6-11-5-4-10(14)15/h4-5,11H,6H2,1-3H3,(H,14,15)/b5-4+
InChIKeyDBAPPRBFYJLTRZ-SNAWJCMRSA-N
MW209.25 g/mol
LogP0.72
Rot. Bonds4

About (E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid

(E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid (PubChem CID 103255400) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is (E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid
PubChem CID103255400
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name(E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid
SMILESCc1nn(C)c(C)c1CN/C=C/C(=O)O
InChIInChI=1S/C10H15N3O2/c1-7-9(8(2)13(3)12-7)6-11-5-4-10(14)15/h4-5,11H,6H2,1-3H3,(H,14,15)/b5-4+
InChIKeyDBAPPRBFYJLTRZ-SNAWJCMRSA-N
XLogP0.72
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.72
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

methyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 110731133
2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 79237772
2-hydroxy-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
CID 113436555
2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid
CID 79285154
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 79236312
5-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pentanamide
CID 79237251
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pent-4-en-1-amine
CID 78993034
(2S)-2-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 79236660
4-(methylamino)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butanamide;hydrochloride
CID 119725168
phenyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 79036776
3-methyl-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 79401995
1-cyano-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 80592059

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid (CID 103255400) is (E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid is Cc1nn(C)c(C)c1CN/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid?
The InChIKey is DBAPPRBFYJLTRZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-7-9(8(2)13(3)12-7)6-11-5-4-10(14)15/h4-5,11H,6H2,1-3H3,(H,14,15)/b5-4+.
What are the key properties of (E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid?
(E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid has a molecular weight of 209.25 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid is sourced from PubChem (CID 103255400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).