trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol

C20H27BN2O3 — CID 140781688

IUPACtrans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol
SMILESCC1(C)OB(c2ccc(-c3cnn([C@H]4CCC[C@@H]4O)c3)cc2)OC1(C)C
InChIInChI=1S/C20H27BN2O3/c1-19(2)20(3,4)26-21(25-19)16-10-8-14(9-11-16)15-12-22-23(13-15)17-6-5-7-18(17)24/h8-13,17-18,24H,5-7H2,1-4H3/t17-,18-/m0/s1
InChIKeyUXRSZFUAPMDVPA-ROUUACIJSA-N
MW354.26 g/mol
LogP2.94
Rot. Bonds3

About trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol

trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol (PubChem CID 140781688) has the molecular formula C20H27BN2O3 and a molecular weight of 354.26 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol
PubChem CID140781688
Molecular FormulaC20H27BN2O3
Molecular Weight354.26 g/mol
Exact Mass354.21
IUPAC Nametrans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol
SMILESCC1(C)OB(c2ccc(-c3cnn([C@H]4CCC[C@@H]4O)c3)cc2)OC1(C)C
InChIInChI=1S/C20H27BN2O3/c1-19(2)20(3,4)26-21(25-19)16-10-8-14(9-11-16)15-12-22-23(13-15)17-6-5-7-18(17)24/h8-13,17-18,24H,5-7H2,1-4H3/t17-,18-/m0/s1
InChIKeyUXRSZFUAPMDVPA-ROUUACIJSA-N
XLogP2.94
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-(4-phenylpyrazol-1-yl)cycloheptan-1-ol
CID 62770073
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 168993532
2-cyclopropyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 176676479
3-(1-cyclopropylpyrazol-4-yl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 166122625
1-(2,2-dimethylcyclopentyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 140824964
1-[(3S)-pyrrolidin-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 99866972
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexan-1-ol
CID 123412446
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171971388
1-(oxan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66520913
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142321910
8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane
CID 168945337

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol (CID 140781688) is trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol is CC1(C)OB(c2ccc(-c3cnn([C@H]4CCC[C@@H]4O)c3)cc2)OC1(C)C.
What is the InChIKey of trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol?
The InChIKey is UXRSZFUAPMDVPA-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27BN2O3/c1-19(2)20(3,4)26-21(25-19)16-10-8-14(9-11-16)15-12-22-23(13-15)17-6-5-7-18(17)24/h8-13,17-18,24H,5-7H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol?
trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol has a molecular weight of 354.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]cyclopentan-1-ol is sourced from PubChem (CID 140781688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).