3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal

C23H22F3N5OS — CID 174641185

IUPAC3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal
SMILESCc1cc(C(F)(F)F)nn1CC(C=O)N1CCC(c2nc(C#Cc3cccnc3)cs2)CC1
InChIInChI=1S/C23H22F3N5OS/c1-16-11-21(23(24,25)26)29-31(16)13-20(14-32)30-9-6-18(7-10-30)22-28-19(15-33-22)5-4-17-3-2-8-27-12-17/h2-3,8,11-12,14-15,18,20H,6-7,9-10,13H2,1H3
InChIKeyMNWOXRWVENBPHU-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.91
Rot. Bonds5

About 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal

3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal (PubChem CID 174641185) has the molecular formula C23H22F3N5OS and a molecular weight of 473.52 g/mol. Its IUPAC name is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal.

Molecular Properties

Compound Name3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal
PubChem CID174641185
Molecular FormulaC23H22F3N5OS
Molecular Weight473.52 g/mol
Exact Mass473.15
IUPAC Name3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal
SMILESCc1cc(C(F)(F)F)nn1CC(C=O)N1CCC(c2nc(C#Cc3cccnc3)cs2)CC1
InChIInChI=1S/C23H22F3N5OS/c1-16-11-21(23(24,25)26)29-31(16)13-20(14-32)30-9-6-18(7-10-30)22-28-19(15-33-22)5-4-17-3-2-8-27-12-17/h2-3,8,11-12,14-15,18,20H,6-7,9-10,13H2,1H3
InChIKeyMNWOXRWVENBPHU-UHFFFAOYSA-N
XLogP3.91
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal?
The IUPAC name of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal (CID 174641185) is 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal.
What is the SMILES notation for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal?
The canonical SMILES for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal is Cc1cc(C(F)(F)F)nn1CC(C=O)N1CCC(c2nc(C#Cc3cccnc3)cs2)CC1.
What is the InChIKey of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal?
The InChIKey is MNWOXRWVENBPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5OS/c1-16-11-21(23(24,25)26)29-31(16)13-20(14-32)30-9-6-18(7-10-30)22-28-19(15-33-22)5-4-17-3-2-8-27-12-17/h2-3,8,11-12,14-15,18,20H,6-7,9-10,13H2,1H3.
What are the key properties of 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal?
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal has a molecular weight of 473.52 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanal is sourced from PubChem (CID 174641185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).