7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

C22H16Cl2FN5O — CID 10411726

IUPAC7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(Nc3c(Cl)cccc3Cl)n2)n2n1CCC2
InChIInChI=1S/C22H16Cl2FN5O/c23-15-3-1-4-16(24)19(15)28-22-26-10-9-17(27-22)20-18(13-5-7-14(25)8-6-13)21(31)30-12-2-11-29(20)30/h1,3-10H,2,11-12H2,(H,26,27,28)
InChIKeyVUBCLLUPUOLGKY-UHFFFAOYSA-N
MW456.31 g/mol
LogP5.37
Rot. Bonds4

About 7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 10411726) has the molecular formula C22H16Cl2FN5O and a molecular weight of 456.31 g/mol. Its IUPAC name is 7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
PubChem CID10411726
Molecular FormulaC22H16Cl2FN5O
Molecular Weight456.31 g/mol
Exact Mass455.07
IUPAC Name7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(Nc3c(Cl)cccc3Cl)n2)n2n1CCC2
InChIInChI=1S/C22H16Cl2FN5O/c23-15-3-1-4-16(24)19(15)28-22-26-10-9-17(27-22)20-18(13-5-7-14(25)8-6-13)21(31)30-12-2-11-29(20)30/h1,3-10H,2,11-12H2,(H,26,27,28)
InChIKeyVUBCLLUPUOLGKY-UHFFFAOYSA-N
XLogP5.37
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.31
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 10411726) is 7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is O=c1c(-c2ccc(F)cc2)c(-c2ccnc(Nc3c(Cl)cccc3Cl)n2)n2n1CCC2.
What is the InChIKey of 7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is VUBCLLUPUOLGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN5O/c23-15-3-1-4-16(24)19(15)28-22-26-10-9-17(27-22)20-18(13-5-7-14(25)8-6-13)21(31)30-12-2-11-29(20)30/h1,3-10H,2,11-12H2,(H,26,27,28).
What are the key properties of 7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 456.31 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,6-dichloroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 10411726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).