4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

C24H22FN5O2 — CID 76684090

IUPAC4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)n1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)
InChIKeyONWFSNLHAZAPLW-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.59
Rot. Bonds4

About 4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 76684090) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID76684090
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESCC(C)n1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIInChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31)
InChIKeyONWFSNLHAZAPLW-UHFFFAOYSA-N
XLogP3.59
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 76684090) is 4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is CC(C)n1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2.
What is the InChIKey of 4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is ONWFSNLHAZAPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-14(2)30-12-16-11-29(13-22(16)28-30)24(32)19-9-15(7-8-20(19)25)10-21-17-5-3-4-6-18(17)23(31)27-26-21/h3-9,12,14H,10-11,13H2,1-2H3,(H,27,31).
What are the key properties of 4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 431.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(2-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 76684090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).