1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride

C25H25ClF2N6O2 — CID 122617141

IUPAC1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride
SMILESCl.O=c1c2ccc(-c3cnc(N4CCNCC4)nc3)cc2n2n1CCC2c1ccccc1OC(F)F
InChIInChI=1S/C25H24F2N6O2.ClH/c26-24(27)35-22-4-2-1-3-18(22)20-7-10-32-23(34)19-6-5-16(13-21(19)33(20)32)17-14-29-25(30-15-17)31-11-8-28-9-12-31;/h1-6,13-15,20,24,28H,7-12H2;1H
InChIKeyOHZZCBHFJMBGRP-UHFFFAOYSA-N
MW514.96 g/mol
LogP3.69
Rot. Bonds5

About 1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride

1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride (PubChem CID 122617141) has the molecular formula C25H25ClF2N6O2 and a molecular weight of 514.96 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride
PubChem CID122617141
Molecular FormulaC25H25ClF2N6O2
Molecular Weight514.96 g/mol
Exact Mass514.17
IUPAC Name1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride
SMILESCl.O=c1c2ccc(-c3cnc(N4CCNCC4)nc3)cc2n2n1CCC2c1ccccc1OC(F)F
InChIInChI=1S/C25H24F2N6O2.ClH/c26-24(27)35-22-4-2-1-3-18(22)20-7-10-32-23(34)19-6-5-16(13-21(19)33(20)32)17-14-29-25(30-15-17)31-11-8-28-9-12-31;/h1-6,13-15,20,24,28H,7-12H2;1H
InChIKeyOHZZCBHFJMBGRP-UHFFFAOYSA-N
XLogP3.69
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride (CID 122617141) is 1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride is Cl.O=c1c2ccc(-c3cnc(N4CCNCC4)nc3)cc2n2n1CCC2c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride?
The InChIKey is OHZZCBHFJMBGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2.ClH/c26-24(27)35-22-4-2-1-3-18(22)20-7-10-32-23(34)19-6-5-16(13-21(19)33(20)32)17-14-29-25(30-15-17)31-11-8-28-9-12-31;/h1-6,13-15,20,24,28H,7-12H2;1H.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride?
1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride has a molecular weight of 514.96 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-8-(2-piperazin-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one;hydrochloride is sourced from PubChem (CID 122617141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).