N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide

C16H19ClF2N4O3S — CID 118945717

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide
SMILESCN(C(=O)CCS(=O)(=O)CCC(C)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H19ClF2N4O3S/c1-16(18,19)6-9-27(25,26)8-5-14(24)22(2)13-11-23(21-15(13)17)12-4-3-7-20-10-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3
InChIKeyJUJOZYKKHRDVET-UHFFFAOYSA-N
MW420.87 g/mol
LogP2.73
Rot. Bonds8

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide (PubChem CID 118945717) has the molecular formula C16H19ClF2N4O3S and a molecular weight of 420.87 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide
PubChem CID118945717
Molecular FormulaC16H19ClF2N4O3S
Molecular Weight420.87 g/mol
Exact Mass420.08
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide
SMILESCN(C(=O)CCS(=O)(=O)CCC(C)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C16H19ClF2N4O3S/c1-16(18,19)6-9-27(25,26)8-5-14(24)22(2)13-11-23(21-15(13)17)12-4-3-7-20-10-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3
InChIKeyJUJOZYKKHRDVET-UHFFFAOYSA-N
XLogP2.73
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4Z)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-4-methoxyimino-N-methylpentanamide
CID 118032671
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CID 134302526
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfonyl)propanamide
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N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-tritylsulfanylpropanamide
CID 86700562
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CID 90359909
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-pyridin-4-yl-3-sulfanylpropanamide
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N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-methylsulfanylbutanamide
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N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N,2,2-trimethyl-3-methylsulfanylpropanamide
CID 86705839
2-amino-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N,2-dimethyl-3-methylsulfanylpropanamide
CID 123808495
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
CID 118023098
[(E)-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxo-3-(3,3,3-trifluoropropylsulfonyl)propan-2-ylidene]amino] acetate
CID 118027592
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
CID 118023947

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide (CID 118945717) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide is CN(C(=O)CCS(=O)(=O)CCC(C)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide?
The InChIKey is JUJOZYKKHRDVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N4O3S/c1-16(18,19)6-9-27(25,26)8-5-14(24)22(2)13-11-23(21-15(13)17)12-4-3-7-20-10-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide has a molecular weight of 420.87 g/mol, XLogP of 2.73, 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-pyridin-3-ylpyrazol-4-yl)-3-(3,3-difluorobutylsulfonyl)-N-methylpropanamide is sourced from PubChem (CID 118945717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).