2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol

C22H25N7O — CID 156887371

IUPAC2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol
SMILESOc1cc(-c2cnn3c2CCC3)ccc1-c1cnc(N2CCN[C@@H](C3CC3)C2)nn1
InChIInChI=1S/C22H25N7O/c30-21-10-15(17-11-25-29-8-1-2-20(17)29)5-6-16(21)18-12-24-22(27-26-18)28-9-7-23-19(13-28)14-3-4-14/h5-6,10-12,14,19,23,30H,1-4,7-9,13H2/t19-/m1/s1
InChIKeyHPPLFUUXBZZKIA-LJQANCHMSA-N
MW403.49 g/mol
LogP2.24
Rot. Bonds4

About 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol

2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol (PubChem CID 156887371) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol
PubChem CID156887371
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol
SMILESOc1cc(-c2cnn3c2CCC3)ccc1-c1cnc(N2CCN[C@@H](C3CC3)C2)nn1
InChIInChI=1S/C22H25N7O/c30-21-10-15(17-11-25-29-8-1-2-20(17)29)5-6-16(21)18-12-24-22(27-26-18)28-9-7-23-19(13-28)14-3-4-14/h5-6,10-12,14,19,23,30H,1-4,7-9,13H2/t19-/m1/s1
InChIKeyHPPLFUUXBZZKIA-LJQANCHMSA-N
XLogP2.24
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol?
The IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol (CID 156887371) is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol.
What is the SMILES notation for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol?
The canonical SMILES for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol is Oc1cc(-c2cnn3c2CCC3)ccc1-c1cnc(N2CCN[C@@H](C3CC3)C2)nn1.
What is the InChIKey of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol?
The InChIKey is HPPLFUUXBZZKIA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N7O/c30-21-10-15(17-11-25-29-8-1-2-20(17)29)5-6-16(21)18-12-24-22(27-26-18)28-9-7-23-19(13-28)14-3-4-14/h5-6,10-12,14,19,23,30H,1-4,7-9,13H2/t19-/m1/s1.
What are the key properties of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol?
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol has a molecular weight of 403.49 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)phenol is sourced from PubChem (CID 156887371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).