2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one

C27H26F2N4O2 — CID 168887014

IUPAC2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one
SMILESCc1cc2c(-c3ccc(F)cc3F)nn(C3CCOC(c4cnn(C5CC5)c4)C3)c(=O)c2cc1C
InChIInChI=1S/C27H26F2N4O2/c1-15-9-22-23(10-16(15)2)27(34)33(31-26(22)21-6-3-18(28)11-24(21)29)20-7-8-35-25(12-20)17-13-30-32(14-17)19-4-5-19/h3,6,9-11,13-14,19-20,25H,4-5,7-8,12H2,1-2H3
InChIKeyPCUBXHKLCCUFET-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.58
Rot. Bonds4

About 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one

2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one (PubChem CID 168887014) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one
PubChem CID168887014
Molecular FormulaC27H26F2N4O2
Molecular Weight476.53 g/mol
Exact Mass476.20
IUPAC Name2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one
SMILESCc1cc2c(-c3ccc(F)cc3F)nn(C3CCOC(c4cnn(C5CC5)c4)C3)c(=O)c2cc1C
InChIInChI=1S/C27H26F2N4O2/c1-15-9-22-23(10-16(15)2)27(34)33(31-26(22)21-6-3-18(28)11-24(21)29)20-7-8-35-25(12-20)17-13-30-32(14-17)19-4-5-19/h3,6,9-11,13-14,19-20,25H,4-5,7-8,12H2,1-2H3
InChIKeyPCUBXHKLCCUFET-UHFFFAOYSA-N
XLogP5.58
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-Methylpyrazol-4-yl)-2-[[4-(morpholine-4-carbonyl)phenyl]methyl]phthalazin-1-one
CID 145968141
2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 71554742
2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one
CID 71554743
2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclobutyloxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 71554744
2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 71554745
2-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(ethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 78110046
2-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-3H-isoindol-1-one
CID 78110047
2-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 78110049
Methyl 4-((4-((2,2,2-trifluoro-N-((trans)-2-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)cyclopropyl)acetamido)methyl)piperidin-1-yl)methyl)benzoate
CID 86708264
Methyl 4-[[4-[[[2-[4-(1-methylpyrazol-4-yl)phenyl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]benzoate
CID 88963721
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(cyclopropylmethoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 89499533
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-[cyclopropyl(methoxy)methyl]-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 89499534

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one?
The IUPAC name of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one (CID 168887014) is 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one.
What is the SMILES notation for 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one?
The canonical SMILES for 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one is Cc1cc2c(-c3ccc(F)cc3F)nn(C3CCOC(c4cnn(C5CC5)c4)C3)c(=O)c2cc1C.
What is the InChIKey of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one?
The InChIKey is PCUBXHKLCCUFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-15-9-22-23(10-16(15)2)27(34)33(31-26(22)21-6-3-18(28)11-24(21)29)20-7-8-35-25(12-20)17-13-30-32(14-17)19-4-5-19/h3,6,9-11,13-14,19-20,25H,4-5,7-8,12H2,1-2H3.
What are the key properties of 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one?
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one has a molecular weight of 476.53 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6,7-dimethylphthalazin-1-one is sourced from PubChem (CID 168887014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).