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

C23H27N7O — CID 156887443

IUPAC5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCC1([C@H]2CN(c3ncc(-c4ccc(-c5cnn6c5CCC6)cc4O)nn3)CCN2)CC1
InChIInChI=1S/C23H27N7O/c1-23(6-7-23)21-14-29(10-8-24-21)22-25-13-18(27-28-22)16-5-4-15(11-20(16)31)17-12-26-30-9-2-3-19(17)30/h4-5,11-13,21,24,31H,2-3,6-10,14H2,1H3/t21-/m1/s1
InChIKeyJBYXSCBFKDTKCF-OAQYLSRUSA-N
MW417.52 g/mol
LogP2.63
Rot. Bonds4

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

5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol (PubChem CID 156887443) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol
PubChem CID156887443
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCC1([C@H]2CN(c3ncc(-c4ccc(-c5cnn6c5CCC6)cc4O)nn3)CCN2)CC1
InChIInChI=1S/C23H27N7O/c1-23(6-7-23)21-14-29(10-8-24-21)22-25-13-18(27-28-22)16-5-4-15(11-20(16)31)17-12-26-30-9-2-3-19(17)30/h4-5,11-13,21,24,31H,2-3,6-10,14H2,1H3/t21-/m1/s1
InChIKeyJBYXSCBFKDTKCF-OAQYLSRUSA-N
XLogP2.63
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol with MolForge

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Related Compounds

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
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride
CID 167441415
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride
CID 167441409
2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887525
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride
CID 156887828
5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride
CID 156887428
5-(6-methylpyrazin-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887408
5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
CID 156887348
2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride
CID 156887678
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride
CID 156887472
2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 139549307
2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride
CID 175833555

Frequently Asked Questions

What is the IUPAC name of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol (CID 156887443) is 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol is CC1([C@H]2CN(c3ncc(-c4ccc(-c5cnn6c5CCC6)cc4O)nn3)CCN2)CC1.
What is the InChIKey of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The InChIKey is JBYXSCBFKDTKCF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N7O/c1-23(6-7-23)21-14-29(10-8-24-21)22-25-13-18(27-28-22)16-5-4-15(11-20(16)31)17-12-26-30-9-2-3-19(17)30/h4-5,11-13,21,24,31H,2-3,6-10,14H2,1H3/t21-/m1/s1.
What are the key properties of 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol has a molecular weight of 417.52 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 156887443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).