(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol

C15H17ClF2N4O — CID 167425876

IUPAC(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol
SMILESC[C@]1(O)CCCN(c2cc(Cl)ncc2-c2ccn(C(F)F)n2)C1
InChIInChI=1S/C15H17ClF2N4O/c1-15(23)4-2-5-21(9-15)12-7-13(16)19-8-10(12)11-3-6-22(20-11)14(17)18/h3,6-8,14,23H,2,4-5,9H2,1H3/t15-/m0/s1
InChIKeyIVQICTLWYKRLSN-HNNXBMFYSA-N
MW342.78 g/mol
LogP3.34
Rot. Bonds3

About (3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol

(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol (PubChem CID 167425876) has the molecular formula C15H17ClF2N4O and a molecular weight of 342.78 g/mol. Its IUPAC name is (3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol
PubChem CID167425876
Molecular FormulaC15H17ClF2N4O
Molecular Weight342.78 g/mol
Exact Mass342.11
IUPAC Name(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol
SMILESC[C@]1(O)CCCN(c2cc(Cl)ncc2-c2ccn(C(F)F)n2)C1
InChIInChI=1S/C15H17ClF2N4O/c1-15(23)4-2-5-21(9-15)12-7-13(16)19-8-10(12)11-3-6-22(20-11)14(17)18/h3,6-8,14,23H,2,4-5,9H2,1H3/t15-/m0/s1
InChIKeyIVQICTLWYKRLSN-HNNXBMFYSA-N
XLogP3.34
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine
CID 46989110
1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)piperidin-4-ol
CID 86796011
2-chloro-4-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]pyridine
CID 18676089
2-Chloro-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridine
CID 54248695
2-chloro-4-[2-(4-fluoro-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-pyridine
CID 86673604
2-Chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridine
CID 88250255
2-Chloro-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridine
CID 118555187
2-Chloro-5-[[3-[1-fluoro-2-[5-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
CID 123402187
6-Chloro-5-[1-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 137373970
2-Chloro-6-(difluoromethyl)-3-(1-ethenylpyrazol-4-yl)pyridine
CID 137391909
2-Chloro-4-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridine
CID 142168262
2-Chloro-6-(difluoromethyl)-3-(1-methylpyrazol-4-yl)pyridine
CID 142510493

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol?
The IUPAC name of (3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol (CID 167425876) is (3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol?
The canonical SMILES for (3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol is C[C@]1(O)CCCN(c2cc(Cl)ncc2-c2ccn(C(F)F)n2)C1.
What is the InChIKey of (3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol?
The InChIKey is IVQICTLWYKRLSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H17ClF2N4O/c1-15(23)4-2-5-21(9-15)12-7-13(16)19-8-10(12)11-3-6-22(20-11)14(17)18/h3,6-8,14,23H,2,4-5,9H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol?
(3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol has a molecular weight of 342.78 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 167425876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).