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

C11H11BrN4O2 — CID 54909846

IUPAC(E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2cc(Br)cn2)c1/C=C/C(=O)O
InChIInChI=1S/C11H11BrN4O2/c1-7-9(3-4-10(17)18)11(15(2)14-7)16-6-8(12)5-13-16/h3-6H,1-2H3,(H,17,18)/b4-3+
InChIKeyWAZHXNOTNGSKNN-ONEGZZNKSA-N
MW311.14 g/mol
LogP1.77
Rot. Bonds3

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

(E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 54909846) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is (E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID54909846
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name(E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2cc(Br)cn2)c1/C=C/C(=O)O
InChIInChI=1S/C11H11BrN4O2/c1-7-9(3-4-10(17)18)11(15(2)14-7)16-6-8(12)5-13-16/h3-6H,1-2H3,(H,17,18)/b4-3+
InChIKeyWAZHXNOTNGSKNN-ONEGZZNKSA-N
XLogP1.77
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.77
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)-3-(5-indazol-2-yl-1,3-dimethylpyrazol-4-yl)prop-2-enoic acid
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(E)-3-[5-(3,6-dihydro-2H-pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
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3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid
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3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enoic acid
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3-[5-(3-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66860504
3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 54909846) is (E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(-n2cc(Br)cn2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is WAZHXNOTNGSKNN-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-7-9(3-4-10(17)18)11(15(2)14-7)16-6-8(12)5-13-16/h3-6H,1-2H3,(H,17,18)/b4-3+.
What are the key properties of (E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 311.14 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 54909846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).