N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide

C16H17ClF2N4O3S — CID 118022188

IUPACN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide
SMILESCN(C(=O)CCS(=O)CC1CC1(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C16H17ClF2N4O3S/c1-21(14(24)4-6-27(26)10-11-7-16(11,18)19)13-9-23(20-15(13)17)12-3-2-5-22(25)8-12/h2-3,5,8-9,11H,4,6-7,10H2,1H3
InChIKeyOCSHRVHXVANGKR-UHFFFAOYSA-N
MW418.85 g/mol
LogP1.92
Rot. Bonds7

About N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide

N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide (PubChem CID 118022188) has the molecular formula C16H17ClF2N4O3S and a molecular weight of 418.85 g/mol. Its IUPAC name is N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide
PubChem CID118022188
Molecular FormulaC16H17ClF2N4O3S
Molecular Weight418.85 g/mol
Exact Mass418.07
IUPAC NameN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide
SMILESCN(C(=O)CCS(=O)CC1CC1(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C16H17ClF2N4O3S/c1-21(14(24)4-6-27(26)10-11-7-16(11,18)19)13-9-23(20-15(13)17)12-3-2-5-22(25)8-12/h2-3,5,8-9,11H,4,6-7,10H2,1H3
InChIKeyOCSHRVHXVANGKR-UHFFFAOYSA-N
XLogP1.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide?
The IUPAC name of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide (CID 118022188) is N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide.
What is the SMILES notation for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide?
The canonical SMILES for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide is CN(C(=O)CCS(=O)CC1CC1(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl.
What is the InChIKey of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide?
The InChIKey is OCSHRVHXVANGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N4O3S/c1-21(14(24)4-6-27(26)10-11-7-16(11,18)19)13-9-23(20-15(13)17)12-3-2-5-22(25)8-12/h2-3,5,8-9,11H,4,6-7,10H2,1H3.
What are the key properties of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide?
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide has a molecular weight of 418.85 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide is sourced from PubChem (CID 118022188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).