(4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one

C14H22N2O — CID 59887922

IUPAC(4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
SMILESCC(C)/C=C/C=C1\C(=O)N(C)N=C1C(C)(C)C
InChIInChI=1S/C14H22N2O/c1-10(2)8-7-9-11-12(14(3,4)5)15-16(6)13(11)17/h7-10H,1-6H3/b8-7+,11-9-
InChIKeyIFXPFTIDRBLNPS-OHFYBLQUSA-N
MW234.34 g/mol
LogP3.00
Rot. Bonds2

About (4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one

(4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one (PubChem CID 59887922) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
PubChem CID59887922
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
SMILESCC(C)/C=C/C=C1\C(=O)N(C)N=C1C(C)(C)C
InChIInChI=1S/C14H22N2O/c1-10(2)8-7-9-11-12(14(3,4)5)15-16(6)13(11)17/h7-10H,1-6H3/b8-7+,11-9-
InChIKeyIFXPFTIDRBLNPS-OHFYBLQUSA-N
XLogP3.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 59887935
(4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one
CID 59887962
(4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
CID 59888021
2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 158434743
6-(2,2-Dimethylpropyl)-2-methyl-4-propan-2-ylpyridazin-3-one
CID 172510493

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one?
The IUPAC name of (4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one (CID 59887922) is (4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one is CC(C)/C=C/C=C1\C(=O)N(C)N=C1C(C)(C)C.
What is the InChIKey of (4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one?
The InChIKey is IFXPFTIDRBLNPS-OHFYBLQUSA-N. The full InChI is InChI=1S/C14H22N2O/c1-10(2)8-7-9-11-12(14(3,4)5)15-16(6)13(11)17/h7-10H,1-6H3/b8-7+,11-9-.
What are the key properties of (4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one?
(4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one is sourced from PubChem (CID 59887922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).