1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one

C22H35N3O2 — CID 163392189

IUPAC1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(C(C)C)CC1
InChIInChI=1S/C22H35N3O2/c1-4-6-22(26)25-14-5-7-19(20-12-13-23-24-20)21(25)15-27-18-10-8-17(9-11-18)16(2)3/h4,12-13,16-19,21H,1,5-11,14-15H2,2-3H3,(H,23,24)/t17?,18?,19-,21+/m1/s1
InChIKeyOFHPUGQEHAUGAS-BRAJZSMUSA-N
MW373.54 g/mol
LogP4.29
Rot. Bonds7

About 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one

1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one (PubChem CID 163392189) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one
PubChem CID163392189
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(C(C)C)CC1
InChIInChI=1S/C22H35N3O2/c1-4-6-22(26)25-14-5-7-19(20-12-13-23-24-20)21(25)15-27-18-10-8-17(9-11-18)16(2)3/h4,12-13,16-19,21H,1,5-11,14-15H2,2-3H3,(H,23,24)/t17?,18?,19-,21+/m1/s1
InChIKeyOFHPUGQEHAUGAS-BRAJZSMUSA-N
XLogP4.29
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 54.29
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 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one (CID 163392189) is 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(C(C)C)CC1.
What is the InChIKey of 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one?
The InChIKey is OFHPUGQEHAUGAS-BRAJZSMUSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-4-6-22(26)25-14-5-7-19(20-12-13-23-24-20)21(25)15-27-18-10-8-17(9-11-18)16(2)3/h4,12-13,16-19,21H,1,5-11,14-15H2,2-3H3,(H,23,24)/t17?,18?,19-,21+/m1/s1.
What are the key properties of 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one?
1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one has a molecular weight of 373.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 163392189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).