1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol

C17H16ClF3N4O — CID 167426685

IUPAC1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol
SMILESCn1cc(C#Cc2cnc(Cl)cc2N2CCC(O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C17H16ClF3N4O/c1-24-10-12(16(23-24)17(19,20)21)3-2-11-9-22-15(18)8-14(11)25-6-4-13(26)5-7-25/h8-10,13,26H,4-7H2,1H3
InChIKeySDBKEDZBRGDZQG-UHFFFAOYSA-N
MW384.79 g/mol
LogP2.85
Rot. Bonds1

About 1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol

1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol (PubChem CID 167426685) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is 1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol
PubChem CID167426685
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC Name1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol
SMILESCn1cc(C#Cc2cnc(Cl)cc2N2CCC(O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C17H16ClF3N4O/c1-24-10-12(16(23-24)17(19,20)21)3-2-11-9-22-15(18)8-14(11)25-6-4-13(26)5-7-25/h8-10,13,26H,4-7H2,1H3
InChIKeySDBKEDZBRGDZQG-UHFFFAOYSA-N
XLogP2.85
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol (CID 167426685) is 1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol is Cn1cc(C#Cc2cnc(Cl)cc2N2CCC(O)CC2)c(C(F)(F)F)n1.
What is the InChIKey of 1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol?
The InChIKey is SDBKEDZBRGDZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c1-24-10-12(16(23-24)17(19,20)21)3-2-11-9-22-15(18)8-14(11)25-6-4-13(26)5-7-25/h8-10,13,26H,4-7H2,1H3.
What are the key properties of 1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol?
1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol has a molecular weight of 384.79 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 167426685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).