1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole

C19H28N2 — CID 170191031

IUPAC1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole
SMILESC=C[C@]1(C)CC[C@@H](C(=C)CC)C[C@H]1C(=C)Cn1cccn1
InChIInChI=1S/C19H28N2/c1-6-15(3)17-9-10-19(5,7-2)18(13-17)16(4)14-21-12-8-11-20-21/h7-8,11-12,17-18H,2-4,6,9-10,13-14H2,1,5H3/t17-,18+,19-/m1/s1
InChIKeyZOHMRDMKTXHHCW-CEXWTWQISA-N
MW284.45 g/mol
LogP5.01
Rot. Bonds6

About 1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole

1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole (PubChem CID 170191031) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole.

Molecular Properties

Compound Name1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole
PubChem CID170191031
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole
SMILESC=C[C@]1(C)CC[C@@H](C(=C)CC)C[C@H]1C(=C)Cn1cccn1
InChIInChI=1S/C19H28N2/c1-6-15(3)17-9-10-19(5,7-2)18(13-17)16(4)14-21-12-8-11-20-21/h7-8,11-12,17-18H,2-4,6,9-10,13-14H2,1,5H3/t17-,18+,19-/m1/s1
InChIKeyZOHMRDMKTXHHCW-CEXWTWQISA-N
XLogP5.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole?
The IUPAC name of 1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole (CID 170191031) is 1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole.
What is the SMILES notation for 1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole?
The canonical SMILES for 1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole is C=C[C@]1(C)CC[C@@H](C(=C)CC)C[C@H]1C(=C)Cn1cccn1.
What is the InChIKey of 1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole?
The InChIKey is ZOHMRDMKTXHHCW-CEXWTWQISA-N. The full InChI is InChI=1S/C19H28N2/c1-6-15(3)17-9-10-19(5,7-2)18(13-17)16(4)14-21-12-8-11-20-21/h7-8,11-12,17-18H,2-4,6,9-10,13-14H2,1,5H3/t17-,18+,19-/m1/s1.
What are the key properties of 1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole?
1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole has a molecular weight of 284.45 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2S,5R)-5-but-1-en-2-yl-2-ethenyl-2-methylcyclohexyl]prop-2-enyl]pyrazole is sourced from PubChem (CID 170191031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).