4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole

C12H18N2 — CID 153334861

IUPAC4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole
SMILESC/C(=C\C=C(/C)C(C)C)c1cn[nH]c1
InChIInChI=1S/C12H18N2/c1-9(2)10(3)5-6-11(4)12-7-13-14-8-12/h5-9H,1-4H3,(H,13,14)/b10-5+,11-6+
InChIKeyXOSVUOVQGSPFMP-YOYBCKCWSA-N
MW190.29 g/mol
LogP3.42
Rot. Bonds3

About 4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole

4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole (PubChem CID 153334861) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole.

Molecular Properties

Compound Name4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole
PubChem CID153334861
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole
SMILESC/C(=C\C=C(/C)C(C)C)c1cn[nH]c1
InChIInChI=1S/C12H18N2/c1-9(2)10(3)5-6-11(4)12-7-13-14-8-12/h5-9H,1-4H3,(H,13,14)/b10-5+,11-6+
InChIKeyXOSVUOVQGSPFMP-YOYBCKCWSA-N
XLogP3.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 20785130
(3Z)-4-methyl-3-[methylamino(1H-pyrazol-4-yl)methylidene]pentan-2-one
CID 144700339
ethane;4-(4-methylpenta-1,3-dien-2-yl)-1H-pyrazole
CID 143862228
4-[(3E)-penta-1,3-dien-3-yl]-1H-pyrazole
CID 138567214
4-[(1E,3Z)-1-bromopenta-1,3-dienyl]-1H-pyrazole
CID 143148023
2-methyl-3-oxo-3-(1H-pyrazol-4-yl)propanamide
CID 91099037
4-penta-1,3-dien-2-yl-1H-pyrazole
CID 123880158
1-N,1-N'-dimethyl-1-N'-[(1Z)-1-(1H-pyrazol-4-yl)buta-1,3-dienyl]ethane-1,1-diamine
CID 174348098
ethane;ethene;4-[(4Z)-3-propan-2-ylidenehexa-1,4-dien-2-yl]-1H-pyrazole
CID 145146844
N-methyl-1-(1H-pyrazol-4-yl)ethenamine
CID 134288911
1-(1H-pyrazol-4-yl)propan-1-one
CID 59363533
1-(1H-pyrazol-4-yl)prop-2-en-1-one
CID 130572968

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole?
The IUPAC name of 4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole (CID 153334861) is 4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole.
What is the SMILES notation for 4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole?
The canonical SMILES for 4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole is C/C(=C\C=C(/C)C(C)C)c1cn[nH]c1.
What is the InChIKey of 4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole?
The InChIKey is XOSVUOVQGSPFMP-YOYBCKCWSA-N. The full InChI is InChI=1S/C12H18N2/c1-9(2)10(3)5-6-11(4)12-7-13-14-8-12/h5-9H,1-4H3,(H,13,14)/b10-5+,11-6+.
What are the key properties of 4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole?
4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole has a molecular weight of 190.29 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1H-pyrazole is sourced from PubChem (CID 153334861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).