(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal

C7H8N2O — CID 135349719

IUPAC(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal
SMILESCc1[nH]ncc1/C=C/C=O
InChIInChI=1S/C7H8N2O/c1-6-7(3-2-4-10)5-8-9-6/h2-5H,1H3,(H,8,9)/b3-2+
InChIKeyVONXLOZTCUPLDB-NSCUHMNNSA-N
MW136.15 g/mol
LogP0.93
Rot. Bonds2

About (E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal

(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal (PubChem CID 135349719) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is (E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal
PubChem CID135349719
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal
SMILESCc1[nH]ncc1/C=C/C=O
InChIInChI=1S/C7H8N2O/c1-6-7(3-2-4-10)5-8-9-6/h2-5H,1H3,(H,8,9)/b3-2+
InChIKeyVONXLOZTCUPLDB-NSCUHMNNSA-N
XLogP0.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-enyl]acetamide
CID 170488049
(NE,R)-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methylidene]propane-2-sulfinamide
CID 136622538
1H-pyrazole-4,5-dicarbaldehyde
CID 19933051
3-(4-amino-2,3,5-trimethylphenyl)prop-2-enal
CID 173226716
(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enal
CID 131239814
3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enal
CID 169459698
5,6-dimethyl-1H-pyridazin-4-one
CID 123691408
5-cyclopropylidene-4-[(5-methyl-1H-pyrazol-4-yl)methylidene]pyrazolidin-3-one
CID 90887960
(E)-3-(5-methylpyrazin-2-yl)prop-2-enal
CID 122703557
5-methyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfinyl]-1H-pyrazole
CID 1399641
5-iodo-1H-pyrazole-4-carbaldehyde
CID 88897470
5-fluoro-1H-pyrazole-4-carbaldehyde
CID 54063404

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal?
The IUPAC name of (E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal (CID 135349719) is (E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal?
The canonical SMILES for (E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal is Cc1[nH]ncc1/C=C/C=O.
What is the InChIKey of (E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal?
The InChIKey is VONXLOZTCUPLDB-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H8N2O/c1-6-7(3-2-4-10)5-8-9-6/h2-5H,1H3,(H,8,9)/b3-2+.
What are the key properties of (E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal?
(E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal has a molecular weight of 136.15 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-1H-pyrazol-4-yl)prop-2-enal is sourced from PubChem (CID 135349719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).