5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole

C11H18N2 — CID 88900437

IUPAC5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole
SMILESC=C/C(C)=C\C1=C(C(C)C)CNN1
InChIInChI=1S/C11H18N2/c1-5-9(4)6-11-10(8(2)3)7-12-13-11/h5-6,8,12-13H,1,7H2,2-4H3/b9-6-
InChIKeyPXZBCODHDJZRKT-TWGQIWQCSA-N
MW178.28 g/mol
LogP2.14
Rot. Bonds3

About 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole

5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole (PubChem CID 88900437) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole.

Molecular Properties

Compound Name5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole
PubChem CID88900437
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole
SMILESC=C/C(C)=C\C1=C(C(C)C)CNN1
InChIInChI=1S/C11H18N2/c1-5-9(4)6-11-10(8(2)3)7-12-13-11/h5-6,8,12-13H,1,7H2,2-4H3/b9-6-
InChIKeyPXZBCODHDJZRKT-TWGQIWQCSA-N
XLogP2.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole?
The IUPAC name of 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole (CID 88900437) is 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole.
What is the SMILES notation for 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole?
The canonical SMILES for 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole is C=C/C(C)=C\C1=C(C(C)C)CNN1.
What is the InChIKey of 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole?
The InChIKey is PXZBCODHDJZRKT-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H18N2/c1-5-9(4)6-11-10(8(2)3)7-12-13-11/h5-6,8,12-13H,1,7H2,2-4H3/b9-6-.
What are the key properties of 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole?
5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole has a molecular weight of 178.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-2-methylbuta-1,3-dienyl]-4-propan-2-yl-2,3-dihydro-1H-pyrazole is sourced from PubChem (CID 88900437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).