1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide

C20H21N7O3S — CID 5331018

IUPAC1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-n3[nH]c(C(N)=O)c4ccc5nncc5c43)cc2)CC1
InChIInChI=1S/C20H21N7O3S/c1-25-8-10-26(11-9-25)31(29,30)14-4-2-13(3-5-14)27-19-15(18(24-27)20(21)28)6-7-17-16(19)12-22-23-17/h2-7,12,24H,8-11H2,1H3,(H2,21,28)
InChIKeyFHTKUIRSNJQQPQ-UHFFFAOYSA-N
MW439.50 g/mol
LogP0.94
Rot. Bonds4

About 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide

1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide (PubChem CID 5331018) has the molecular formula C20H21N7O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide
PubChem CID5331018
Molecular FormulaC20H21N7O3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-n3[nH]c(C(N)=O)c4ccc5nncc5c43)cc2)CC1
InChIInChI=1S/C20H21N7O3S/c1-25-8-10-26(11-9-25)31(29,30)14-4-2-13(3-5-14)27-19-15(18(24-27)20(21)28)6-7-17-16(19)12-22-23-17/h2-7,12,24H,8-11H2,1H3,(H2,21,28)
InChIKeyFHTKUIRSNJQQPQ-UHFFFAOYSA-N
XLogP0.94
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide (CID 5331018) is 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide is CN1CCN(S(=O)(=O)c2ccc(-n3[nH]c(C(N)=O)c4ccc5nncc5c43)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
The InChIKey is FHTKUIRSNJQQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S/c1-25-8-10-26(11-9-25)31(29,30)14-4-2-13(3-5-14)27-19-15(18(24-27)20(21)28)6-7-17-16(19)12-22-23-17/h2-7,12,24H,8-11H2,1H3,(H2,21,28).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide?
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2H-pyrazolo[3,4-e]indazole-3-carboxamide is sourced from PubChem (CID 5331018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).