5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole

C23H25N7 — CID 162648865

IUPAC5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole
SMILESCN1CCN(c2cc(-c3n[nH]c4ccc(-c5cnn6c5CCC6)cc34)ccn2)CC1
InChIInChI=1S/C23H25N7/c1-28-9-11-29(12-10-28)22-14-17(6-7-24-22)23-18-13-16(4-5-20(18)26-27-23)19-15-25-30-8-2-3-21(19)30/h4-7,13-15H,2-3,8-12H2,1H3,(H,26,27)
InChIKeyKRJMOHYLSSSSDU-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.19
Rot. Bonds3

About 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole

5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole (PubChem CID 162648865) has the molecular formula C23H25N7 and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole
PubChem CID162648865
Molecular FormulaC23H25N7
Molecular Weight399.50 g/mol
Exact Mass399.22
IUPAC Name5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole
SMILESCN1CCN(c2cc(-c3n[nH]c4ccc(-c5cnn6c5CCC6)cc34)ccn2)CC1
InChIInChI=1S/C23H25N7/c1-28-9-11-29(12-10-28)22-14-17(6-7-24-22)23-18-13-16(4-5-20(18)26-27-23)19-15-25-30-8-2-3-21(19)30/h4-7,13-15H,2-3,8-12H2,1H3,(H,26,27)
InChIKeyKRJMOHYLSSSSDU-UHFFFAOYSA-N
XLogP3.19
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole?
The IUPAC name of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole (CID 162648865) is 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole?
The canonical SMILES for 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole is CN1CCN(c2cc(-c3n[nH]c4ccc(-c5cnn6c5CCC6)cc34)ccn2)CC1.
What is the InChIKey of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole?
The InChIKey is KRJMOHYLSSSSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7/c1-28-9-11-29(12-10-28)22-14-17(6-7-24-22)23-18-13-16(4-5-20(18)26-27-23)19-15-25-30-8-2-3-21(19)30/h4-7,13-15H,2-3,8-12H2,1H3,(H,26,27).
What are the key properties of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole?
5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole has a molecular weight of 399.50 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-indazole is sourced from PubChem (CID 162648865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).