(4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole

C20H30N2O2 — CID 100962791

IUPAC(4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole
SMILESC=C[C@@H]1NN=C(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H]1c1ccco1
InChIInChI=1S/C20H30N2O2/c1-5-16-20(18-7-6-10-23-18)17(22-21-16)12-24-19-11-14(4)8-9-15(19)13(2)3/h5-7,10,13-16,19-21H,1,8-9,11-12H2,2-4H3/t14-,15+,16+,19-,20+/m1/s1
InChIKeyFZTRAECXOHXOMA-GTXWJXBTSA-N
MW330.47 g/mol
LogP4.35
Rot. Bonds6

About (4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole

(4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole (PubChem CID 100962791) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name(4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole
PubChem CID100962791
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole
SMILESC=C[C@@H]1NN=C(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H]1c1ccco1
InChIInChI=1S/C20H30N2O2/c1-5-16-20(18-7-6-10-23-18)17(22-21-16)12-24-19-11-14(4)8-9-15(19)13(2)3/h5-7,10,13-16,19-21H,1,8-9,11-12H2,2-4H3/t14-,15+,16+,19-,20+/m1/s1
InChIKeyFZTRAECXOHXOMA-GTXWJXBTSA-N
XLogP4.35
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole?
The IUPAC name of (4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole (CID 100962791) is (4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for (4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole?
The canonical SMILES for (4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole is C=C[C@@H]1NN=C(CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H]1c1ccco1.
What is the InChIKey of (4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole?
The InChIKey is FZTRAECXOHXOMA-GTXWJXBTSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-5-16-20(18-7-6-10-23-18)17(22-21-16)12-24-19-11-14(4)8-9-15(19)13(2)3/h5-7,10,13-16,19-21H,1,8-9,11-12H2,2-4H3/t14-,15+,16+,19-,20+/m1/s1.
What are the key properties of (4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole?
(4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole has a molecular weight of 330.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-ethenyl-4-(furan-2-yl)-3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 100962791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).