1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide

C20H24N6O3S — CID 135403051

IUPAC1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc(-n2nc(C(=O)NC)c3c2-c2cn[nH]c2CC3)cc1
InChIInChI=1S/C20H24N6O3S/c1-3-4-11-23-30(28,29)14-7-5-13(6-8-14)26-19-15(18(25-26)20(27)21-2)9-10-17-16(19)12-22-24-17/h5-8,12,23H,3-4,9-11H2,1-2H3,(H,21,27)(H,22,24)
InChIKeyQVNNIBZVXYMXFH-UHFFFAOYSA-N
MW428.52 g/mol
LogP1.80
Rot. Bonds7

About 1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide

1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide (PubChem CID 135403051) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
PubChem CID135403051
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
SMILESCCCCNS(=O)(=O)c1ccc(-n2nc(C(=O)NC)c3c2-c2cn[nH]c2CC3)cc1
InChIInChI=1S/C20H24N6O3S/c1-3-4-11-23-30(28,29)14-7-5-13(6-8-14)26-19-15(18(25-26)20(27)21-2)9-10-17-16(19)12-22-24-17/h5-8,12,23H,3-4,9-11H2,1-2H3,(H,21,27)(H,22,24)
InChIKeyQVNNIBZVXYMXFH-UHFFFAOYSA-N
XLogP1.80
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydro-benzodipyrazole deriv. 7a
CID 135403018
6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
CID 118737137
N-(1-benzyl-1H-pyrazol-4-yl)-5,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 90037556
Tetrahydro-benzodipyrazole deriv. 7b
CID 135403019
Tetrahydro-benzodipyrazole deriv. 7c
CID 135403020
Tetrahydro-benzodipyrazole deriv. 7d
CID 135403021
Tetrahydro-benzodipyrazole deriv. 7f
CID 135403023
Tetrahydro-benzodipyrazole deriv. 7h
CID 135403024
Tetrahydro-benzodipyrazole deriv. 7i
CID 135403025
Tetrahydro-benzodipyrazole deriv. 7l
CID 135403028
Tetrahydro-benzodipyrazole deriv. 7m
CID 135403029
Tetrahydro-benzodipyrazole deriv. 7o
CID 135403031

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The IUPAC name of 1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide (CID 135403051) is 1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide.
What is the SMILES notation for 1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The canonical SMILES for 1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide is CCCCNS(=O)(=O)c1ccc(-n2nc(C(=O)NC)c3c2-c2cn[nH]c2CC3)cc1.
What is the InChIKey of 1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The InChIKey is QVNNIBZVXYMXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-3-4-11-23-30(28,29)14-7-5-13(6-8-14)26-19-15(18(25-26)20(27)21-2)9-10-17-16(19)12-22-24-17/h5-8,12,23H,3-4,9-11H2,1-2H3,(H,21,27)(H,22,24).
What are the key properties of 1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylsulfamoyl)phenyl]-N-methyl-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide is sourced from PubChem (CID 135403051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).