trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol

C20H22ClN5O2 — CID 154801945

About trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol

trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol (PubChem CID 154801945) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol
• PubChem CID: 154801945
• Molecular Formula: C20H22ClN5O2
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.15
• IUPAC Name: trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol
• SMILES: O[C@@H]1CC(Cn2cc(Cl)cn2)C[C@H]1NCc1ccc(Oc2cnccn2)cc1
• InChI: InChI=1S/C20H22ClN5O2/c21-16-10-25-26(13-16)12-15-7-18(19(27)8-15)24-9-14-1-3-17(4-2-14)28-20-11-22-5-6-23-20/h1-6,10-11,13,15,18-19,24,27H,7-9,12H2/t15?,18-,19-/m1/s1
• InChIKey: DLWABCHRWVOGMY-JCNKGUCWSA-N
• XLogP: 3.05
• TPSA: 85.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol?

The IUPAC name of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol (CID 154801945) is trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol.

What is the SMILES notation for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol?

The canonical SMILES for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol is O[C@@H]1CC(Cn2cc(Cl)cn2)C[C@H]1NCc1ccc(Oc2cnccn2)cc1.

What is the InChIKey of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol?

The InChIKey is DLWABCHRWVOGMY-JCNKGUCWSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c21-16-10-25-26(13-16)12-15-7-18(19(27)8-15)24-9-14-1-3-17(4-2-14)28-20-11-22-5-6-23-20/h1-6,10-11,13,15,18-19,24,27H,7-9,12H2/t15?,18-,19-/m1/s1.

What are the key properties of trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol?

trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol has a molecular weight of 399.88 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-4-[(4-chloropyrazol-1-yl)methyl]-2-[(4-pyrazin-2-yloxyphenyl)methylamino]cyclopentan-1-ol is sourced from PubChem (CID 154801945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).