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

C8H10N2O — CID 131239814

IUPAC(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal
SMILESCc1cnn(C)c1/C=C/C=O
InChIInChI=1S/C8H10N2O/c1-7-6-9-10(2)8(7)4-3-5-11/h3-6H,1-2H3/b4-3+
InChIKeyFXMAVUURDPZSLA-ONEGZZNKSA-N
MW150.18 g/mol
LogP0.94
Rot. Bonds2

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

(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal (PubChem CID 131239814) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal
PubChem CID131239814
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal
SMILESCc1cnn(C)c1/C=C/C=O
InChIInChI=1S/C8H10N2O/c1-7-6-9-10(2)8(7)4-3-5-11/h3-6H,1-2H3/b4-3+
InChIKeyFXMAVUURDPZSLA-ONEGZZNKSA-N
XLogP0.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal?
The IUPAC name of (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal (CID 131239814) is (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal?
The canonical SMILES for (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal is Cc1cnn(C)c1/C=C/C=O.
What is the InChIKey of (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal?
The InChIKey is FXMAVUURDPZSLA-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H10N2O/c1-7-6-9-10(2)8(7)4-3-5-11/h3-6H,1-2H3/b4-3+.
What are the key properties of (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal?
(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal has a molecular weight of 150.18 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal is sourced from PubChem (CID 131239814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).