1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol

C17H29N3O2 — CID 129005549

IUPAC1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol
SMILESCc1c([C@H]2OCC[C@@H]2NCC2(O)CCC(C)CC2)cnn1C
InChIInChI=1S/C17H29N3O2/c1-12-4-7-17(21,8-5-12)11-18-15-6-9-22-16(15)14-10-19-20(3)13(14)2/h10,12,15-16,18,21H,4-9,11H2,1-3H3/t12?,15-,16+,17?/m0/s1
InChIKeyJYYBEKJFGKJANT-WGMOCZARSA-N
MW307.44 g/mol
LogP2.09
Rot. Bonds4

About 1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol

1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol (PubChem CID 129005549) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol
PubChem CID129005549
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol
SMILESCc1c([C@H]2OCC[C@@H]2NCC2(O)CCC(C)CC2)cnn1C
InChIInChI=1S/C17H29N3O2/c1-12-4-7-17(21,8-5-12)11-18-15-6-9-22-16(15)14-10-19-20(3)13(14)2/h10,12,15-16,18,21H,4-9,11H2,1-3H3/t12?,15-,16+,17?/m0/s1
InChIKeyJYYBEKJFGKJANT-WGMOCZARSA-N
XLogP2.09
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol (CID 129005549) is 1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol is Cc1c([C@H]2OCC[C@@H]2NCC2(O)CCC(C)CC2)cnn1C.
What is the InChIKey of 1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is JYYBEKJFGKJANT-WGMOCZARSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-12-4-7-17(21,8-5-12)11-18-15-6-9-22-16(15)14-10-19-20(3)13(14)2/h10,12,15-16,18,21H,4-9,11H2,1-3H3/t12?,15-,16+,17?/m0/s1.
What are the key properties of 1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol?
1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 307.44 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]amino]methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 129005549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).