(Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid

C8H7N3O2 — CID 115578586

IUPAC(Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid
SMILESCn1nccc1/C=C(/C#N)C(=O)O
InChIInChI=1S/C8H7N3O2/c1-11-7(2-3-10-11)4-6(5-9)8(12)13/h2-4H,1H3,(H,12,13)/b6-4-
InChIKeyCLNJVGDYJOVMOC-XQRVVYSFSA-N
MW177.16 g/mol
LogP0.41
Rot. Bonds2

About (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid

(Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid (PubChem CID 115578586) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid
PubChem CID115578586
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name(Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid
SMILESCn1nccc1/C=C(/C#N)C(=O)O
InChIInChI=1S/C8H7N3O2/c1-11-7(2-3-10-11)4-6(5-9)8(12)13/h2-4H,1H3,(H,12,13)/b6-4-
InChIKeyCLNJVGDYJOVMOC-XQRVVYSFSA-N
XLogP0.41
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 122525928
(E)-2-fluoro-3-(2-methylpyrazol-3-yl)prop-2-enoic acid
CID 114553845
2-cyano-3-(3-propylimidazol-4-yl)prop-2-enoic acid
CID 77112342
2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid
CID 54462785
methanol;2-methylpyrazole-3-carbaldehyde
CID 143813492
2-cyano-3-(furan-3-yl)prop-2-enoic acid
CID 54244772
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 178195372
(E)-2-cyano-3-(1H-pyrazol-5-yl)prop-2-enoic acid
CID 131310998
3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 82417604
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoic acid
CID 4596279

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid (CID 115578586) is (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid is Cn1nccc1/C=C(/C#N)C(=O)O.
What is the InChIKey of (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid?
The InChIKey is CLNJVGDYJOVMOC-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-11-7(2-3-10-11)4-6(5-9)8(12)13/h2-4H,1H3,(H,12,13)/b6-4-.
What are the key properties of (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid?
(Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid has a molecular weight of 177.16 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-methylpyrazol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 115578586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).