1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide

C20H23N7O3S — CID 135403022

IUPAC1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-n3nc(C(N)=O)c4c3-c3cn[nH]c3CC4)cc2)CC1
InChIInChI=1S/C20H23N7O3S/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/h2-5,12H,6-11H2,1H3,(H2,21,28)(H,22,23)
InChIKeyPJRCMEZXYSMKDS-UHFFFAOYSA-N
MW441.52 g/mol
LogP0.40
Rot. Bonds4

About 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide

1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide (PubChem CID 135403022) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
PubChem CID135403022
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide
SMILESCN1CCN(S(=O)(=O)c2ccc(-n3nc(C(N)=O)c4c3-c3cn[nH]c3CC4)cc2)CC1
InChIInChI=1S/C20H23N7O3S/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/h2-5,12H,6-11H2,1H3,(H2,21,28)(H,22,23)
InChIKeyPJRCMEZXYSMKDS-UHFFFAOYSA-N
XLogP0.40
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 50.40
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]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide (CID 135403022) is 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide is CN1CCN(S(=O)(=O)c2ccc(-n3nc(C(N)=O)c4c3-c3cn[nH]c3CC4)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
The InChIKey is PJRCMEZXYSMKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/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/h2-5,12H,6-11H2,1H3,(H2,21,28)(H,22,23).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide?
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 0.40, 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]-5,6-dihydro-4H-pyrazolo[5,4-e]indazole-3-carboxamide is sourced from PubChem (CID 135403022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).