N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide

C23H23ClFN5O3S — CID 134512272

IUPACN-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
SMILESCCn1cc2c(=O)n(C)cc(-c3cc(NS(=O)(=O)CC)ccc3Nc3ccc(Cl)cc3F)c2n1
InChIInChI=1S/C23H23ClFN5O3S/c1-4-30-13-18-22(27-30)17(12-29(3)23(18)31)16-11-15(28-34(32,33)5-2)7-9-20(16)26-21-8-6-14(24)10-19(21)25/h6-13,26,28H,4-5H2,1-3H3
InChIKeyMOJWCXLSQVUZFZ-UHFFFAOYSA-N
MW503.99 g/mol
LogP4.72
Rot. Bonds7

About N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide

N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide (PubChem CID 134512272) has the molecular formula C23H23ClFN5O3S and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
PubChem CID134512272
Molecular FormulaC23H23ClFN5O3S
Molecular Weight503.99 g/mol
Exact Mass503.12
IUPAC NameN-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
SMILESCCn1cc2c(=O)n(C)cc(-c3cc(NS(=O)(=O)CC)ccc3Nc3ccc(Cl)cc3F)c2n1
InChIInChI=1S/C23H23ClFN5O3S/c1-4-30-13-18-22(27-30)17(12-29(3)23(18)31)16-11-15(28-34(32,33)5-2)7-9-20(16)26-21-8-6-14(24)10-19(21)25/h6-13,26,28H,4-5H2,1-3H3
InChIKeyMOJWCXLSQVUZFZ-UHFFFAOYSA-N
XLogP4.72
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide (CID 134512272) is N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide is CCn1cc2c(=O)n(C)cc(-c3cc(NS(=O)(=O)CC)ccc3Nc3ccc(Cl)cc3F)c2n1.
What is the InChIKey of N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide?
The InChIKey is MOJWCXLSQVUZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3S/c1-4-30-13-18-22(27-30)17(12-29(3)23(18)31)16-11-15(28-34(32,33)5-2)7-9-20(16)26-21-8-6-14(24)10-19(21)25/h6-13,26,28H,4-5H2,1-3H3.
What are the key properties of N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide?
N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide has a molecular weight of 503.99 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2-fluoroanilino)-3-(2-ethyl-5-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 134512272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).