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

C13H20N4O2 — CID 29018642

IUPAC(E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CCN(C)CC2)c1/C=C/C(=O)O
InChIInChI=1S/C13H20N4O2/c1-10-11(4-5-12(18)19)13(16(3)14-10)17-8-6-15(2)7-9-17/h4-5H,6-9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyBRAMUCQBWYQCAW-SNAWJCMRSA-N
MW264.33 g/mol
LogP0.58
Rot. Bonds3

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

(E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 29018642) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID29018642
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N2CCN(C)CC2)c1/C=C/C(=O)O
InChIInChI=1S/C13H20N4O2/c1-10-11(4-5-12(18)19)13(16(3)14-10)17-8-6-15(2)7-9-17/h4-5H,6-9H2,1-3H3,(H,18,19)/b5-4+
InChIKeyBRAMUCQBWYQCAW-SNAWJCMRSA-N
XLogP0.58
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.58
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 (E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid (CID 29018642) is (E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N2CCN(C)CC2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is BRAMUCQBWYQCAW-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-10-11(4-5-12(18)19)13(16(3)14-10)17-8-6-15(2)7-9-17/h4-5H,6-9H2,1-3H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 264.33 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 29018642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).