(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid

C9H12N2O2 — CID 92860596

IUPAC(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid
SMILESCCn1cc(/C=C\C(=O)O)c(C)n1
InChIInChI=1S/C9H12N2O2/c1-3-11-6-8(7(2)10-11)4-5-9(12)13/h4-6H,3H2,1-2H3,(H,12,13)/b5-4-
InChIKeyHCQQCFZNYLKPOS-PLNGDYQASA-N
MW180.21 g/mol
LogP1.31
Rot. Bonds3

About (Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid

(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 92860596) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid
PubChem CID92860596
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid
SMILESCCn1cc(/C=C\C(=O)O)c(C)n1
InChIInChI=1S/C9H12N2O2/c1-3-11-6-8(7(2)10-11)4-5-9(12)13/h4-6H,3H2,1-2H3,(H,12,13)/b5-4-
InChIKeyHCQQCFZNYLKPOS-PLNGDYQASA-N
XLogP1.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid (CID 92860596) is (Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid is CCn1cc(/C=C\C(=O)O)c(C)n1.
What is the InChIKey of (Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is HCQQCFZNYLKPOS-PLNGDYQASA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-11-6-8(7(2)10-11)4-5-9(12)13/h4-6H,3H2,1-2H3,(H,12,13)/b5-4-.
What are the key properties of (Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid?
(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 180.21 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 92860596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).