3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide

C17H21N7O3S — CID 168850057

IUPAC3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(C2(C(N)=O)C=C(Nc3cncc(C)n3)NN2)cc1
InChIInChI=1S/C17H21N7O3S/c1-3-28(26,27)23-13-6-4-12(5-7-13)17(16(18)25)8-14(22-24-17)21-15-10-19-9-11(2)20-15/h4-10,22-24H,3H2,1-2H3,(H2,18,25)(H,20,21)
InChIKeyZLADIIBFTMVRMX-UHFFFAOYSA-N
MW403.47 g/mol
LogP0.29
Rot. Bonds7

About 3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide

3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide (PubChem CID 168850057) has the molecular formula C17H21N7O3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide
PubChem CID168850057
Molecular FormulaC17H21N7O3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(C2(C(N)=O)C=C(Nc3cncc(C)n3)NN2)cc1
InChIInChI=1S/C17H21N7O3S/c1-3-28(26,27)23-13-6-4-12(5-7-13)17(16(18)25)8-14(22-24-17)21-15-10-19-9-11(2)20-15/h4-10,22-24H,3H2,1-2H3,(H2,18,25)(H,20,21)
InChIKeyZLADIIBFTMVRMX-UHFFFAOYSA-N
XLogP0.29
TPSA151.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide?
The IUPAC name of 3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide (CID 168850057) is 3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide?
The canonical SMILES for 3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide is CCS(=O)(=O)Nc1ccc(C2(C(N)=O)C=C(Nc3cncc(C)n3)NN2)cc1.
What is the InChIKey of 3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide?
The InChIKey is ZLADIIBFTMVRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O3S/c1-3-28(26,27)23-13-6-4-12(5-7-13)17(16(18)25)8-14(22-24-17)21-15-10-19-9-11(2)20-15/h4-10,22-24H,3H2,1-2H3,(H2,18,25)(H,20,21).
What are the key properties of 3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide?
3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide has a molecular weight of 403.47 g/mol, XLogP of 0.29, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylsulfonylamino)phenyl]-5-[(6-methylpyrazin-2-yl)amino]-1,2-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 168850057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).