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

C21H35N3O2 — CID 163392197

IUPAC1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(C(C)C)CC1
InChIInChI=1S/C21H35N3O2/c1-4-21(25)24-13-5-6-18(19-11-12-22-23-19)20(24)14-26-17-9-7-16(8-10-17)15(2)3/h11-12,15-18,20H,4-10,13-14H2,1-3H3,(H,22,23)/t16?,17?,18-,20+/m1/s1
InChIKeyZLUKNATVVASVBH-ZZVGESKWSA-N
MW361.53 g/mol
LogP4.13
Rot. Bonds6

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

1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 163392197) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID163392197
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H](c2ccn[nH]2)[C@@H]1COC1CCC(C(C)C)CC1
InChIInChI=1S/C21H35N3O2/c1-4-21(25)24-13-5-6-18(19-11-12-22-23-19)20(24)14-26-17-9-7-16(8-10-17)15(2)3/h11-12,15-18,20H,4-10,13-14H2,1-3H3,(H,22,23)/t16?,17?,18-,20+/m1/s1
InChIKeyZLUKNATVVASVBH-ZZVGESKWSA-N
XLogP4.13
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]propan-1-one?
The IUPAC name of 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (CID 163392197) is 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-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]propan-1-one?
The canonical SMILES for 1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is 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]propan-1-one?
The InChIKey is ZLUKNATVVASVBH-ZZVGESKWSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-4-21(25)24-13-5-6-18(19-11-12-22-23-19)20(24)14-26-17-9-7-16(8-10-17)15(2)3/h11-12,15-18,20H,4-10,13-14H2,1-3H3,(H,22,23)/t16?,17?,18-,20+/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]propan-1-one?
1-[(2R,3S)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]-3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 361.53 g/mol, XLogP of 4.13, 6 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]propan-1-one is sourced from PubChem (CID 163392197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).