3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one

C21H19F3N4O2 — CID 160701306

IUPAC3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(F)c(-c3cnn(C(F)F)c3)cc1CN2C(C)C
InChIInChI=1S/C21H19F3N4O2/c1-11(2)27-9-13-4-15(14-7-25-26(8-14)21(23)24)18(22)5-16(13)19-6-20(30)17(12(3)29)10-28(19)27/h4-8,10-11,21H,9H2,1-3H3
InChIKeyUEXBOHBSTJQBPT-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.98
Rot. Bonds4

About 3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one

3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one (PubChem CID 160701306) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one.

Molecular Properties

Compound Name3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
PubChem CID160701306
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(F)c(-c3cnn(C(F)F)c3)cc1CN2C(C)C
InChIInChI=1S/C21H19F3N4O2/c1-11(2)27-9-13-4-15(14-7-25-26(8-14)21(23)24)18(22)5-16(13)19-6-20(30)17(12(3)29)10-28(19)27/h4-8,10-11,21H,9H2,1-3H3
InChIKeyUEXBOHBSTJQBPT-UHFFFAOYSA-N
XLogP3.98
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US10087191, Example 55
CID 124148303
US10087191, Example 57
CID 124148374
US10087191, Example 14
CID 124148505
US10087191, Example 45
CID 124148612
US10087191, Example 58
CID 124148613
US10087191, Example 21
CID 124148659
US10087191, Example 20
CID 124148671
US10087191, Example 52
CID 124148313
US10087191, Example 48
CID 124148409
US10087191, Example 16
CID 124148448
US10087191, Example 50
CID 124148481
US10087191, Example 18
CID 124148489

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
The IUPAC name of 3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one (CID 160701306) is 3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one.
What is the SMILES notation for 3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
The canonical SMILES for 3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one is CC(=O)c1cn2c(cc1=O)-c1cc(F)c(-c3cnn(C(F)F)c3)cc1CN2C(C)C.
What is the InChIKey of 3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
The InChIKey is UEXBOHBSTJQBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-11(2)27-9-13-4-15(14-7-25-26(8-14)21(23)24)18(22)5-16(13)19-6-20(30)17(12(3)29)10-28(19)27/h4-8,10-11,21H,9H2,1-3H3.
What are the key properties of 3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one has a molecular weight of 416.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one is sourced from PubChem (CID 160701306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).