N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide

C24H24Cl2N8O2S — CID 86700606

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide
SMILESCCN(C(=O)CCSCC(=O)N(C)c1cn(-c2cccnc2)nc1Cl)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C24H24Cl2N8O2S/c1-3-32(20-15-34(30-24(20)26)18-7-5-10-28-13-18)21(35)8-11-37-16-22(36)31(2)19-14-33(29-23(19)25)17-6-4-9-27-12-17/h4-7,9-10,12-15H,3,8,11,16H2,1-2H3
InChIKeyDBVSTNGBZRXHIA-UHFFFAOYSA-N
MW559.48 g/mol
LogP4.29
Rot. Bonds10

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide (PubChem CID 86700606) has the molecular formula C24H24Cl2N8O2S and a molecular weight of 559.48 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide
PubChem CID86700606
Molecular FormulaC24H24Cl2N8O2S
Molecular Weight559.48 g/mol
Exact Mass558.11
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide
SMILESCCN(C(=O)CCSCC(=O)N(C)c1cn(-c2cccnc2)nc1Cl)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C24H24Cl2N8O2S/c1-3-32(20-15-34(30-24(20)26)18-7-5-10-28-13-18)21(35)8-11-37-16-22(36)31(2)19-14-33(29-23(19)25)17-6-4-9-27-12-17/h4-7,9-10,12-15H,3,8,11,16H2,1-2H3
InChIKeyDBVSTNGBZRXHIA-UHFFFAOYSA-N
XLogP4.29
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.48
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide (CID 86700606) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide is CCN(C(=O)CCSCC(=O)N(C)c1cn(-c2cccnc2)nc1Cl)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide?
The InChIKey is DBVSTNGBZRXHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N8O2S/c1-3-32(20-15-34(30-24(20)26)18-7-5-10-28-13-18)21(35)8-11-37-16-22(36)31(2)19-14-33(29-23(19)25)17-6-4-9-27-12-17/h4-7,9-10,12-15H,3,8,11,16H2,1-2H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide has a molecular weight of 559.48 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-methylamino]-2-oxoethyl]sulfanyl-N-ethylpropanamide is sourced from PubChem (CID 86700606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).