2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid

C11H14ClN3O3 — CID 43356365

IUPAC2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N(C)CC(=O)O
InChIInChI=1S/C11H14ClN3O3/c1-7-8(11(12)15(3)13-7)4-5-9(16)14(2)6-10(17)18/h4-5H,6H2,1-3H3,(H,17,18)/b5-4+
InChIKeyLGEFUESSMOXADS-SNAWJCMRSA-N
MW271.70 g/mol
LogP0.94
Rot. Bonds4

About 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid

2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid (PubChem CID 43356365) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid
PubChem CID43356365
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N(C)CC(=O)O
InChIInChI=1S/C11H14ClN3O3/c1-7-8(11(12)15(3)13-7)4-5-9(16)14(2)6-10(17)18/h4-5H,6H2,1-3H3,(H,17,18)/b5-4+
InChIKeyLGEFUESSMOXADS-SNAWJCMRSA-N
XLogP0.94
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.94
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid (CID 43356365) is 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid is Cc1nn(C)c(Cl)c1/C=C/C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid?
The InChIKey is LGEFUESSMOXADS-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-7-8(11(12)15(3)13-7)4-5-9(16)14(2)6-10(17)18/h4-5H,6H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid?
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid has a molecular weight of 271.70 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-methylamino]acetic acid is sourced from PubChem (CID 43356365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).