3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one

C21H16ClN5O2 — CID 43903627

IUPAC3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CC(c2ccco2)Cc2c1c(Nc1cccc(Cl)c1)nn2-c1ncccn1
InChIInChI=1S/C21H16ClN5O2/c22-14-4-1-5-15(12-14)25-20-19-16(27(26-20)21-23-7-3-8-24-21)10-13(11-17(19)28)18-6-2-9-29-18/h1-9,12-13H,10-11H2,(H,25,26)
InChIKeyGEUWXAXZQPGKQY-UHFFFAOYSA-N
MW405.85 g/mol
LogP4.57
Rot. Bonds4

About 3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one

3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one (PubChem CID 43903627) has the molecular formula C21H16ClN5O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one
PubChem CID43903627
Molecular FormulaC21H16ClN5O2
Molecular Weight405.85 g/mol
Exact Mass405.10
IUPAC Name3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESO=C1CC(c2ccco2)Cc2c1c(Nc1cccc(Cl)c1)nn2-c1ncccn1
InChIInChI=1S/C21H16ClN5O2/c22-14-4-1-5-15(12-14)25-20-19-16(27(26-20)21-23-7-3-8-24-21)10-13(11-17(19)28)18-6-2-9-29-18/h1-9,12-13H,10-11H2,(H,25,26)
InChIKeyGEUWXAXZQPGKQY-UHFFFAOYSA-N
XLogP4.57
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-anilino-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one
CID 43903618
6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 16584398
1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 16584382
(6R)-1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 41387118
1-(1H-benzimidazol-2-yl)-3-(3,5-dichloroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903792
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903741
(6S)-3-(3-chloroanilino)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 29109202
6-(furan-2-yl)-1-(4-methoxyphenyl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 16584384
1-(1H-benzimidazol-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903781
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903818
3-(3-chloroanilino)-1-(4-chlorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 30327670
2-[4-(3-chlorophenyl)piperazin-1-yl]-7-(furan-2-yl)-4-(methylamino)-7,8-dihydro-6H-quinazolin-5-one
CID 17168727

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one (CID 43903627) is 3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one is O=C1CC(c2ccco2)Cc2c1c(Nc1cccc(Cl)c1)nn2-c1ncccn1.
What is the InChIKey of 3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is GEUWXAXZQPGKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O2/c22-14-4-1-5-15(12-14)25-20-19-16(27(26-20)21-23-7-3-8-24-21)10-13(11-17(19)28)18-6-2-9-29-18/h1-9,12-13H,10-11H2,(H,25,26).
What are the key properties of 3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one?
3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 405.85 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-6-(furan-2-yl)-1-pyrimidin-2-yl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 43903627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).