2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole

C14H22N2 — CID 143778931

IUPAC2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole
SMILESC=C/C=C(\C=C/C)C1CC=NN1CCCC
InChIInChI=1S/C14H22N2/c1-4-7-12-16-14(10-11-15-16)13(8-5-2)9-6-3/h5-6,8-9,11,14H,2,4,7,10,12H2,1,3H3/b9-6-,13-8+
InChIKeyGWNHRTZHHSJKJG-CMLKFSTMSA-N
MW218.34 g/mol
LogP3.54
Rot. Bonds6

About 2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole

2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole (PubChem CID 143778931) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole
PubChem CID143778931
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole
SMILESC=C/C=C(\C=C/C)C1CC=NN1CCCC
InChIInChI=1S/C14H22N2/c1-4-7-12-16-14(10-11-15-16)13(8-5-2)9-6-3/h5-6,8-9,11,14H,2,4,7,10,12H2,1,3H3/b9-6-,13-8+
InChIKeyGWNHRTZHHSJKJG-CMLKFSTMSA-N
XLogP3.54
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
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 2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole?
The IUPAC name of 2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole (CID 143778931) is 2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole.
What is the SMILES notation for 2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole?
The canonical SMILES for 2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole is C=C/C=C(\C=C/C)C1CC=NN1CCCC.
What is the InChIKey of 2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole?
The InChIKey is GWNHRTZHHSJKJG-CMLKFSTMSA-N. The full InChI is InChI=1S/C14H22N2/c1-4-7-12-16-14(10-11-15-16)13(8-5-2)9-6-3/h5-6,8-9,11,14H,2,4,7,10,12H2,1,3H3/b9-6-,13-8+.
What are the key properties of 2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole?
2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole has a molecular weight of 218.34 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,4-dihydropyrazole is sourced from PubChem (CID 143778931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).