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

C15H20N4O2 — CID 82698681

IUPAC(E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCCc1cc(CC)n(-c2c(/C=C/C(=O)O)c(C)nn2C)n1
InChIInChI=1S/C15H20N4O2/c1-5-11-9-12(6-2)19(17-11)15-13(7-8-14(20)21)10(3)16-18(15)4/h7-9H,5-6H2,1-4H3,(H,20,21)/b8-7+
InChIKeyIILFHWRUXCALLI-BQYQJAHWSA-N
MW288.35 g/mol
LogP2.14
Rot. Bonds5

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

(E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 82698681) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID82698681
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCCc1cc(CC)n(-c2c(/C=C/C(=O)O)c(C)nn2C)n1
InChIInChI=1S/C15H20N4O2/c1-5-11-9-12(6-2)19(17-11)15-13(7-8-14(20)21)10(3)16-18(15)4/h7-9H,5-6H2,1-4H3,(H,20,21)/b8-7+
InChIKeyIILFHWRUXCALLI-BQYQJAHWSA-N
XLogP2.14
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.14
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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Related Compounds

(E)-4-(3,5-diethylpyrazol-1-yl)but-2-enoic acid
CID 82693468
(E)-3-[5-(azepan-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29018716
3-[5-(4,4-dimethylpiperidin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76981083
3-[5-(2-ethyl-3-oxopiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77000446
(E)-3-[5-(3-chloroindazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859275
(E)-3-[5-(2-ethylphenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 43364348
(E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 54909846
(E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 114411470
3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid
CID 66859874
(E)-3-(5-indazol-2-yl-1,3-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 66859486
3-[5-(3,4-dimethylpiperazin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 77002743
3-[1,3-dimethyl-5-(4-methyl-3-oxopiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid
CID 77052014

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 82698681) is (E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is CCc1cc(CC)n(-c2c(/C=C/C(=O)O)c(C)nn2C)n1.
What is the InChIKey of (E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is IILFHWRUXCALLI-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-5-11-9-12(6-2)19(17-11)15-13(7-8-14(20)21)10(3)16-18(15)4/h7-9H,5-6H2,1-4H3,(H,20,21)/b8-7+.
What are the key properties of (E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-diethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82698681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).