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

C13H16N4O2 — CID 29019185

IUPAC(E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1cc(C)n(-c2c(/C=C/C(=O)O)c(C)nn2C)n1
InChIInChI=1S/C13H16N4O2/c1-8-7-9(2)17(14-8)13-11(5-6-12(18)19)10(3)15-16(13)4/h5-7H,1-4H3,(H,18,19)/b6-5+
InChIKeyGASVZDDDXBJYAK-AATRIKPKSA-N
MW260.30 g/mol
LogP1.63
Rot. Bonds3

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

(E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 29019185) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID29019185
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1cc(C)n(-c2c(/C=C/C(=O)O)c(C)nn2C)n1
InChIInChI=1S/C13H16N4O2/c1-8-7-9(2)17(14-8)13-11(5-6-12(18)19)10(3)15-16(13)4/h5-7H,1-4H3,(H,18,19)/b6-5+
InChIKeyGASVZDDDXBJYAK-AATRIKPKSA-N
XLogP1.63
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.63
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-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 29019185) is (E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1cc(C)n(-c2c(/C=C/C(=O)O)c(C)nn2C)n1.
What is the InChIKey of (E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is GASVZDDDXBJYAK-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-7-9(2)17(14-8)13-11(5-6-12(18)19)10(3)15-16(13)4/h5-7H,1-4H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(3,5-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 260.30 g/mol, XLogP of 1.63, 3 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-dimethylpyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 29019185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).