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

C21H19ClF2N4O2 — CID 161038517

IUPAC3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(F)F)c3)cc1CN2C(C)C
InChIInChI=1S/C21H19ClF2N4O2/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
InChIKeyGFVZBBQBSGVWKS-UHFFFAOYSA-N
MW432.86 g/mol
LogP4.49
Rot. Bonds4

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

3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one (PubChem CID 161038517) has the molecular formula C21H19ClF2N4O2 and a molecular weight of 432.86 g/mol. Its IUPAC name is 3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one.

Molecular Properties

Compound Name3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
PubChem CID161038517
Molecular FormulaC21H19ClF2N4O2
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(F)F)c3)cc1CN2C(C)C
InChIInChI=1S/C21H19ClF2N4O2/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
InChIKeyGFVZBBQBSGVWKS-UHFFFAOYSA-N
XLogP4.49
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
The IUPAC name of 3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one (CID 161038517) is 3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one.
What is the SMILES notation for 3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
The canonical SMILES for 3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one is CC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(F)F)c3)cc1CN2C(C)C.
What is the InChIKey of 3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
The InChIKey is GFVZBBQBSGVWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O2/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-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one?
3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one has a molecular weight of 432.86 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one is sourced from PubChem (CID 161038517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).