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

C8H10N2O2 — CID 5374061

IUPAC(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cnn1C
InChIInChI=1S/C8H10N2O2/c1-6-7(3-4-8(11)12)5-9-10(6)2/h3-5H,1-2H3,(H,11,12)/b4-3+
InChIKeyCBOKTROFJZJRKQ-ONEGZZNKSA-N
MW166.18 g/mol
LogP0.83
Rot. Bonds2

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

(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 5374061) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
PubChem CID5374061
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cnn1C
InChIInChI=1S/C8H10N2O2/c1-6-7(3-4-8(11)12)5-9-10(6)2/h3-5H,1-2H3,(H,11,12)/b4-3+
InChIKeyCBOKTROFJZJRKQ-ONEGZZNKSA-N
XLogP0.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,5-dimethylpyrazol-4-yl)-N,N-dimethylprop-2-enamide
CID 138114943
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567474
(E)-1-(4-bromophenyl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 6220759
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565535
(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enoic acid
CID 130527511
(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 82528422
3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 69206018
(E)-3-(1,5-dimethylpyrazol-4-yl)-N-[1-(hydroxymethyl)cyclopentyl]prop-2-enamide
CID 110008470
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(1,2-oxazolidin-2-yl)prop-2-en-1-one
CID 86816068
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 17023046
3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 5062474

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid (CID 5374061) is (E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid is Cc1c(/C=C/C(=O)O)cnn1C.
What is the InChIKey of (E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is CBOKTROFJZJRKQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6-7(3-4-8(11)12)5-9-10(6)2/h3-5H,1-2H3,(H,11,12)/b4-3+.
What are the key properties of (E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 166.18 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 5374061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).