1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole

C27H39ClN2 — CID 24742654

IUPAC1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole
SMILESCC1=C(/C=C/c2cc(/C=C/C3=C(C)CCCC3(C)C)n(CCCl)n2)C(C)(C)CCC1
InChIInChI=1S/C27H39ClN2/c1-20-9-7-15-26(3,4)24(20)13-11-22-19-23(30(29-22)18-17-28)12-14-25-21(2)10-8-16-27(25,5)6/h11-14,19H,7-10,15-18H2,1-6H3/b13-11+,14-12+
InChIKeySHANEDWPRXBGOC-PHEQNACWSA-N
MW427.08 g/mol
LogP8.20
Rot. Bonds6

About 1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole

1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole (PubChem CID 24742654) has the molecular formula C27H39ClN2 and a molecular weight of 427.08 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole.

Molecular Properties

Compound Name1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole
PubChem CID24742654
Molecular FormulaC27H39ClN2
Molecular Weight427.08 g/mol
Exact Mass426.28
IUPAC Name1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole
SMILESCC1=C(/C=C/c2cc(/C=C/C3=C(C)CCCC3(C)C)n(CCCl)n2)C(C)(C)CCC1
InChIInChI=1S/C27H39ClN2/c1-20-9-7-15-26(3,4)24(20)13-11-22-19-23(30(29-22)18-17-28)12-14-25-21(2)10-8-16-27(25,5)6/h11-14,19H,7-10,15-18H2,1-6H3/b13-11+,14-12+
InChIKeySHANEDWPRXBGOC-PHEQNACWSA-N
XLogP8.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.08
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole?
The IUPAC name of 1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole (CID 24742654) is 1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole.
What is the SMILES notation for 1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole?
The canonical SMILES for 1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole is CC1=C(/C=C/c2cc(/C=C/C3=C(C)CCCC3(C)C)n(CCCl)n2)C(C)(C)CCC1.
What is the InChIKey of 1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole?
The InChIKey is SHANEDWPRXBGOC-PHEQNACWSA-N. The full InChI is InChI=1S/C27H39ClN2/c1-20-9-7-15-26(3,4)24(20)13-11-22-19-23(30(29-22)18-17-28)12-14-25-21(2)10-8-16-27(25,5)6/h11-14,19H,7-10,15-18H2,1-6H3/b13-11+,14-12+.
What are the key properties of 1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole?
1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole has a molecular weight of 427.08 g/mol, XLogP of 8.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3,5-bis[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]pyrazole is sourced from PubChem (CID 24742654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).