3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid

C13H18N4O3 — CID 77052014

IUPAC3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CCN(C)C(=O)C2)c1C=CC(=O)O
InChIInChI=1S/C13H18N4O3/c1-9-10(4-5-12(19)20)13(16(3)14-9)17-7-6-15(2)11(18)8-17/h4-5H,6-8H2,1-3H3,(H,19,20)
InChIKeyWVVCKGNRLZBUGM-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.10
Rot. Bonds3

About 3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid

3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 77052014) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID77052014
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CCN(C)C(=O)C2)c1C=CC(=O)O
InChIInChI=1S/C13H18N4O3/c1-9-10(4-5-12(19)20)13(16(3)14-9)17-7-6-15(2)11(18)8-17/h4-5H,6-8H2,1-3H3,(H,19,20)
InChIKeyWVVCKGNRLZBUGM-UHFFFAOYSA-N
XLogP0.10
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.10
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-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid (CID 77052014) is 3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N2CCN(C)C(=O)C2)c1C=CC(=O)O.
What is the InChIKey of 3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is WVVCKGNRLZBUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9-10(4-5-12(19)20)13(16(3)14-9)17-7-6-15(2)11(18)8-17/h4-5H,6-8H2,1-3H3,(H,19,20).
What are the key properties of 3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 77052014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).