3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C14H22N4O2 — CID 77002743

IUPAC3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CCN(C)C(C)C2)c1C=CC(=O)O
InChIInChI=1S/C14H22N4O2/c1-10-9-18(8-7-16(10)3)14-12(5-6-13(19)20)11(2)15-17(14)4/h5-6,10H,7-9H2,1-4H3,(H,19,20)
InChIKeyJTYUWBLGXUTKGQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.97
Rot. Bonds3

About 3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 77002743) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID77002743
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CCN(C)C(C)C2)c1C=CC(=O)O
InChIInChI=1S/C14H22N4O2/c1-10-9-18(8-7-16(10)3)14-12(5-6-13(19)20)11(2)15-17(14)4/h5-6,10H,7-9H2,1-4H3,(H,19,20)
InChIKeyJTYUWBLGXUTKGQ-UHFFFAOYSA-N
XLogP0.97
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 77002743) is 3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N2CCN(C)C(C)C2)c1C=CC(=O)O.
What is the InChIKey of 3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is JTYUWBLGXUTKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10-9-18(8-7-16(10)3)14-12(5-6-13(19)20)11(2)15-17(14)4/h5-6,10H,7-9H2,1-4H3,(H,19,20).
What are the key properties of 3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 278.36 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 77002743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).