trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol

C23H26ClN5O — CID 46865979

IUPACtrans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol
SMILESO[C@H]1CCC[C@@H]1N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C23H26ClN5O/c24-17-6-4-15(5-7-17)22-21(18-8-11-25-14-26-18)23(28-27-22)16-9-12-29(13-10-16)19-2-1-3-20(19)30/h4-8,11,14,16,19-20,30H,1-3,9-10,12-13H2,(H,27,28)/t19-,20-/m0/s1
InChIKeyUFZFALKWYRNPQE-PMACEKPBSA-N
MW423.95 g/mol
LogP4.28
Rot. Bonds4

About trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol

trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol (PubChem CID 46865979) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol
PubChem CID46865979
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Nametrans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol
SMILESO[C@H]1CCC[C@@H]1N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C23H26ClN5O/c24-17-6-4-15(5-7-17)22-21(18-8-11-25-14-26-18)23(28-27-22)16-9-12-29(13-10-16)19-2-1-3-20(19)30/h4-8,11,14,16,19-20,30H,1-3,9-10,12-13H2,(H,27,28)/t19-,20-/m0/s1
InChIKeyUFZFALKWYRNPQE-PMACEKPBSA-N
XLogP4.28
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol (CID 46865979) is trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol is O[C@H]1CCC[C@@H]1N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol?
The InChIKey is UFZFALKWYRNPQE-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26ClN5O/c24-17-6-4-15(5-7-17)22-21(18-8-11-25-14-26-18)23(28-27-22)16-9-12-29(13-10-16)19-2-1-3-20(19)30/h4-8,11,14,16,19-20,30H,1-3,9-10,12-13H2,(H,27,28)/t19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol?
trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol has a molecular weight of 423.95 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]cyclopentan-1-ol is sourced from PubChem (CID 46865979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).