(2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol

C16H27N3O — CID 129392773

IUPAC(2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCC1=CCC[C@H](C)[C@@H]1CNC[C@](C)(O)c1cnn(C)c1
InChIInChI=1S/C16H27N3O/c1-12-6-5-7-13(2)15(12)9-17-11-16(3,20)14-8-18-19(4)10-14/h6,8,10,13,15,17,20H,5,7,9,11H2,1-4H3/t13-,15+,16-/m0/s1
InChIKeyLYYZQOAPWOXVOH-IMJJTQAJSA-N
MW277.41 g/mol
LogP2.21
Rot. Bonds5

About (2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol

(2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol (PubChem CID 129392773) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
PubChem CID129392773
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCC1=CCC[C@H](C)[C@@H]1CNC[C@](C)(O)c1cnn(C)c1
InChIInChI=1S/C16H27N3O/c1-12-6-5-7-13(2)15(12)9-17-11-16(3,20)14-8-18-19(4)10-14/h6,8,10,13,15,17,20H,5,7,9,11H2,1-4H3/t13-,15+,16-/m0/s1
InChIKeyLYYZQOAPWOXVOH-IMJJTQAJSA-N
XLogP2.21
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
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 (2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The IUPAC name of (2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol (CID 129392773) is (2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol is CC1=CCC[C@H](C)[C@@H]1CNC[C@](C)(O)c1cnn(C)c1.
What is the InChIKey of (2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The InChIKey is LYYZQOAPWOXVOH-IMJJTQAJSA-N. The full InChI is InChI=1S/C16H27N3O/c1-12-6-5-7-13(2)15(12)9-17-11-16(3,20)14-8-18-19(4)10-14/h6,8,10,13,15,17,20H,5,7,9,11H2,1-4H3/t13-,15+,16-/m0/s1.
What are the key properties of (2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
(2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol has a molecular weight of 277.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol is sourced from PubChem (CID 129392773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).