(E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid

C12H17N3O2 — CID 29018587

IUPAC(E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(C)c(N2CCCC2)c1/C=C/C(=O)O
InChIInChI=1S/C12H17N3O2/c1-9-10(5-6-11(16)17)12(14(2)13-9)15-7-3-4-8-15/h5-6H,3-4,7-8H2,1-2H3,(H,16,17)/b6-5+
InChIKeyITHYYQLZQCEGNO-AATRIKPKSA-N
MW235.29 g/mol
LogP1.43
Rot. Bonds3

About (E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid

(E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 29018587) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid
PubChem CID29018587
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1nn(C)c(N2CCCC2)c1/C=C/C(=O)O
InChIInChI=1S/C12H17N3O2/c1-9-10(5-6-11(16)17)12(14(2)13-9)15-7-3-4-8-15/h5-6H,3-4,7-8H2,1-2H3,(H,16,17)/b6-5+
InChIKeyITHYYQLZQCEGNO-AATRIKPKSA-N
XLogP1.43
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.43
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 (E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid (CID 29018587) is (E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid is Cc1nn(C)c(N2CCCC2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is ITHYYQLZQCEGNO-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-10(5-6-11(16)17)12(14(2)13-9)15-7-3-4-8-15/h5-6H,3-4,7-8H2,1-2H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 235.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 29018587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).