5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine

C17H19ClF5N3 — CID 153296817

IUPAC5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
SMILESCCn1ncc(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1C(C)(F)F
InChIInChI=1S/C17H19ClF5N3/c1-5-26-14(13(18)9-25-26)11-8-24-10(6-12(11)16(4,19)20)7-15(2,3)17(21,22)23/h6,8-9H,5,7H2,1-4H3
InChIKeyPBTVVJNXBRPFII-UHFFFAOYSA-N
MW395.80 g/mol
LogP5.86
Rot. Bonds5

About 5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine

5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine (PubChem CID 153296817) has the molecular formula C17H19ClF5N3 and a molecular weight of 395.80 g/mol. Its IUPAC name is 5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine.

Molecular Properties

Compound Name5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
PubChem CID153296817
Molecular FormulaC17H19ClF5N3
Molecular Weight395.80 g/mol
Exact Mass395.12
IUPAC Name5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
SMILESCCn1ncc(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1C(C)(F)F
InChIInChI=1S/C17H19ClF5N3/c1-5-26-14(13(18)9-25-26)11-8-24-10(6-12(11)16(4,19)20)7-15(2,3)17(21,22)23/h6,8-9H,5,7H2,1-4H3
InChIKeyPBTVVJNXBRPFII-UHFFFAOYSA-N
XLogP5.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.80
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethoxy)-5-(1-ethyl-4-methylpyrazol-5-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
CID 153296749
carbon dioxide;3-(4-chloro-1-ethylpyrazol-5-yl)-2-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
CID 160949403
5-(4-chloro-1-ethylpyrazol-5-yl)-2-(3,3-dimethylbutyl)-4-ethylpyridine
CID 153296689
4-chloro-5-[4-(difluoromethyl)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethylpyrazole-3-carboxylic acid
CID 146285871
4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]pyrazole-3-carboxylic acid
CID 155797848
5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-propan-2-yl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;nitrous acid
CID 158645104
5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-N-(4,4,4-trifluoro-2-methylbutan-2-yl)pyridin-2-amine
CID 153296595
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-1-ethyl-N-[(4-methylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 153296722
4-chloro-1-ethyl-5-fluoropyrazole
CID 105429239
3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid
CID 164526916
1-(4-chloro-1-ethylpyrazol-5-yl)-3,3-dimethylbutane-1,2-diol
CID 103457095
4-chloro-5-[4-(difluoromethoxy)-6-(3,3,3-trifluoro-2,2-dimethylpropyl)-3-pyridinyl]-N-[[(1S,2S,4S)-1,2-dihydroxy-4-methylcyclohexyl]methyl]-1-ethylpyrazole-3-carboxamide;sulfur dioxide
CID 162126713

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
The IUPAC name of 5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine (CID 153296817) is 5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine.
What is the SMILES notation for 5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
The canonical SMILES for 5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine is CCn1ncc(Cl)c1-c1cnc(CC(C)(C)C(F)(F)F)cc1C(C)(F)F.
What is the InChIKey of 5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
The InChIKey is PBTVVJNXBRPFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF5N3/c1-5-26-14(13(18)9-25-26)11-8-24-10(6-12(11)16(4,19)20)7-15(2,3)17(21,22)23/h6,8-9H,5,7H2,1-4H3.
What are the key properties of 5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine?
5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine has a molecular weight of 395.80 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1-ethylpyrazol-5-yl)-4-(1,1-difluoroethyl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine is sourced from PubChem (CID 153296817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).