[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

C18H24N2O2 — CID 167865934

IUPAC[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)C2CCc3[nH]ncc3C2)CC1
InChIInChI=1S/C18H24N2O2/c1-12(2)14-5-3-13(4-6-14)11-22-18(21)15-7-8-17-16(9-15)10-19-20-17/h3,10,14-15H,1,4-9,11H2,2H3,(H,19,20)/t14-,15?/m1/s1
InChIKeyFJQSHVWZIZJSPT-GICMACPYSA-N
MW300.40 g/mol
LogP3.36
Rot. Bonds4

About [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 167865934) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID167865934
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)C2CCc3[nH]ncc3C2)CC1
InChIInChI=1S/C18H24N2O2/c1-12(2)14-5-3-13(4-6-14)11-22-18(21)15-7-8-17-16(9-15)10-19-20-17/h3,10,14-15H,1,4-9,11H2,2H3,(H,19,20)/t14-,15?/m1/s1
InChIKeyFJQSHVWZIZJSPT-GICMACPYSA-N
XLogP3.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate (CID 167865934) is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate is C=C(C)[C@@H]1CC=C(COC(=O)C2CCc3[nH]ncc3C2)CC1.
What is the InChIKey of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is FJQSHVWZIZJSPT-GICMACPYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-12(2)14-5-3-13(4-6-14)11-22-18(21)15-7-8-17-16(9-15)10-19-20-17/h3,10,14-15H,1,4-9,11H2,2H3,(H,19,20)/t14-,15?/m1/s1.
What are the key properties of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate?
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4,5,6,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 167865934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).