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

C23H25ClN4O2 — CID 160701309

IUPAC3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(C)C)c3)cc1CN2C(C)C
InChIInChI=1S/C23H25ClN4O2/c1-13(2)26-10-17(9-25-26)18-6-16-11-27(14(3)4)28-12-20(15(5)29)23(30)8-22(28)19(16)7-21(18)24/h6-10,12-14H,11H2,1-5H3
InChIKeyMYTADXSPBPFZLC-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.68
Rot. Bonds4

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

3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one (PubChem CID 160701309) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one.

Molecular Properties

Compound Name3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one
PubChem CID160701309
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(C)C)c3)cc1CN2C(C)C
InChIInChI=1S/C23H25ClN4O2/c1-13(2)26-10-17(9-25-26)18-6-16-11-27(14(3)4)28-12-20(15(5)29)23(30)8-22(28)19(16)7-21(18)24/h6-10,12-14H,11H2,1-5H3
InChIKeyMYTADXSPBPFZLC-UHFFFAOYSA-N
XLogP4.68
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.68
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-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one?
The IUPAC name of 3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one (CID 160701309) is 3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one.
What is the SMILES notation for 3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one?
The canonical SMILES for 3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one is CC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(C)C)c3)cc1CN2C(C)C.
What is the InChIKey of 3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one?
The InChIKey is MYTADXSPBPFZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-13(2)26-10-17(9-25-26)18-6-16-11-27(14(3)4)28-12-20(15(5)29)23(30)8-22(28)19(16)7-21(18)24/h6-10,12-14H,11H2,1-5H3.
What are the key properties of 3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one?
3-acetyl-10-chloro-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one has a molecular weight of 424.93 g/mol, XLogP of 4.68, 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-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazin-2-one is sourced from PubChem (CID 160701309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).