1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide

C17H25N5O3S — CID 166905018

IUPAC1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(-c2nn(C(C)(C)C)c(NC)c2C(N)=O)cc1
InChIInChI=1S/C17H25N5O3S/c1-6-26(24,25)21-12-9-7-11(8-10-12)14-13(15(18)23)16(19-5)22(20-14)17(2,3)4/h7-10,19,21H,6H2,1-5H3,(H2,18,23)
InChIKeyDPUAVXYLJUBLHY-UHFFFAOYSA-N
MW379.49 g/mol
LogP2.21
Rot. Bonds6

About 1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide

1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 166905018) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID166905018
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(-c2nn(C(C)(C)C)c(NC)c2C(N)=O)cc1
InChIInChI=1S/C17H25N5O3S/c1-6-26(24,25)21-12-9-7-11(8-10-12)14-13(15(18)23)16(19-5)22(20-14)17(2,3)4/h7-10,19,21H,6H2,1-5H3,(H2,18,23)
InChIKeyDPUAVXYLJUBLHY-UHFFFAOYSA-N
XLogP2.21
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide (CID 166905018) is 1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide is CCS(=O)(=O)Nc1ccc(-c2nn(C(C)(C)C)c(NC)c2C(N)=O)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is DPUAVXYLJUBLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-6-26(24,25)21-12-9-7-11(8-10-12)14-13(15(18)23)16(19-5)22(20-14)17(2,3)4/h7-10,19,21H,6H2,1-5H3,(H2,18,23).
What are the key properties of 1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide?
1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(ethylsulfonylamino)phenyl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 166905018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).