N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide

C21H21ClF2N4O2S — CID 123640732

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide
SMILESCCN(C(=O)CCSCc1ccc(OC(F)F)cc1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C21H21ClF2N4O2S/c1-2-27(18-13-28(26-20(18)22)16-4-3-10-25-12-16)19(29)9-11-31-14-15-5-7-17(8-6-15)30-21(23)24/h3-8,10,12-13,21H,2,9,11,14H2,1H3
InChIKeyQCUGEFWBVQMZQJ-UHFFFAOYSA-N
MW466.94 g/mol
LogP5.20
Rot. Bonds10

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide (PubChem CID 123640732) has the molecular formula C21H21ClF2N4O2S and a molecular weight of 466.94 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide
PubChem CID123640732
Molecular FormulaC21H21ClF2N4O2S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide
SMILESCCN(C(=O)CCSCc1ccc(OC(F)F)cc1)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C21H21ClF2N4O2S/c1-2-27(18-13-28(26-20(18)22)16-4-3-10-25-12-16)19(29)9-11-31-14-15-5-7-17(8-6-15)30-21(23)24/h3-8,10,12-13,21H,2,9,11,14H2,1H3
InChIKeyQCUGEFWBVQMZQJ-UHFFFAOYSA-N
XLogP5.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylpropanamide
CID 86700615
[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
CID 118023775
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 123192126
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide
CID 118023218
(4E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 118032679
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-N'-ethyl-N-methylbutanediamide
CID 118022786
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
CID 118023947
N-(3-chloro-1-phenylpyrazol-4-yl)-3-(4,4-difluorobut-3-enylsulfanyl)-N-ethylpropanamide
CID 130439422
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
CID 118023098
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1-methyl-2-oxoazetidin-3-yl)propanamide
CID 118023439
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-ethoxyimino-N-ethyl-3-sulfanylpropanamide
CID 118021798
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide
CID 123277810

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide (CID 123640732) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide is CCN(C(=O)CCSCc1ccc(OC(F)F)cc1)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide?
The InChIKey is QCUGEFWBVQMZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S/c1-2-27(18-13-28(26-20(18)22)16-4-3-10-25-12-16)19(29)9-11-31-14-15-5-7-17(8-6-15)30-21(23)24/h3-8,10,12-13,21H,2,9,11,14H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide has a molecular weight of 466.94 g/mol, XLogP of 5.20, 10 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-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-N-ethylpropanamide is sourced from PubChem (CID 123640732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).