N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide

C18H17ClF2N4O4S — CID 118026977

IUPACN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)CCS(=O)(=O)CC1CC1(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C18H17ClF2N4O4S/c1-2-6-24(16(26)5-8-30(28,29)12-13-9-18(13,20)21)15-11-25(22-17(15)19)14-4-3-7-23(27)10-14/h1,3-4,7,10-11,13H,5-6,8-9,12H2
InChIKeyQQSLCIJARCMOCW-UHFFFAOYSA-N
MW458.87 g/mol
LogP1.59
Rot. Bonds8

About N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide

N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide (PubChem CID 118026977) has the molecular formula C18H17ClF2N4O4S and a molecular weight of 458.87 g/mol. Its IUPAC name is N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound NameN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide
PubChem CID118026977
Molecular FormulaC18H17ClF2N4O4S
Molecular Weight458.87 g/mol
Exact Mass458.06
IUPAC NameN-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)CCS(=O)(=O)CC1CC1(F)F)c1cn(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C18H17ClF2N4O4S/c1-2-6-24(16(26)5-8-30(28,29)12-13-9-18(13,20)21)15-11-25(22-17(15)19)14-4-3-7-23(27)10-14/h1,3-4,7,10-11,13H,5-6,8-9,12H2
InChIKeyQQSLCIJARCMOCW-UHFFFAOYSA-N
XLogP1.59
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide
CID 118022188
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(3,3,3-trifluoropropyldisulfanyl)propanamide
CID 141451030
(2E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-2-methoxyimino-N-prop-2-ynylpropanamide
CID 91754457
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[cyclopropylmethylsulfonyl(methyl)amino]-N-ethylpropanamide
CID 90307188
N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
CID 118027521
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methylsulfonylacetamide
CID 123561075
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 118027008
3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethyl-N-[1-(1-hydroxypyridin-1-ium-3-yl)-3-methylpyrazol-4-yl]propanamide
CID 118028253
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 123198411
(2Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methoxyimino-3-methylsulfonyl-N-prop-2-ynylpropanamide
CID 72947970
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide
CID 118945717
N-ethyl-N-[3-methyl-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-(2,2,2-trifluoroethylsulfanyl)propanamide
CID 118026983

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)methylsulfonyl]-N-prop-2-ynylpropanamide?
The IUPAC name of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide (CID 118026977) is N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide?
The canonical SMILES for N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide is C#CCN(C(=O)CCS(=O)(=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)methylsulfonyl]-N-prop-2-ynylpropanamide?
The InChIKey is QQSLCIJARCMOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O4S/c1-2-6-24(16(26)5-8-30(28,29)12-13-9-18(13,20)21)15-11-25(22-17(15)19)14-4-3-7-23(27)10-14/h1,3-4,7,10-11,13H,5-6,8-9,12H2.
What are the key properties of N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide?
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfonyl]-N-prop-2-ynylpropanamide has a molecular weight of 458.87 g/mol, XLogP of 1.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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)methylsulfonyl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 118026977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).