10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

C22H23ClN4O3 — CID 146440150

IUPAC10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCC(C)N1Cc2cc(-c3cnn(C(C)C)c3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C22H23ClN4O3/c1-12(2)25-9-15(8-24-25)16-5-14-10-26(13(3)4)27-11-18(22(29)30)21(28)7-20(27)17(14)6-19(16)23/h5-9,11-13H,10H2,1-4H3,(H,29,30)
InChIKeyUMBYZMVGOYRXIO-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.17
Rot. Bonds4

About 10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid

10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (PubChem CID 146440150) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.

Molecular Properties

Compound Name10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
PubChem CID146440150
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
SMILESCC(C)N1Cc2cc(-c3cnn(C(C)C)c3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C22H23ClN4O3/c1-12(2)25-9-15(8-24-25)16-5-14-10-26(13(3)4)27-11-18(22(29)30)21(28)7-20(27)17(14)6-19(16)23/h5-9,11-13H,10H2,1-4H3,(H,29,30)
InChIKeyUMBYZMVGOYRXIO-UHFFFAOYSA-N
XLogP4.17
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The IUPAC name of 10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid (CID 146440150) is 10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid.
What is the SMILES notation for 10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The canonical SMILES for 10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is CC(C)N1Cc2cc(-c3cnn(C(C)C)c3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of 10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
The InChIKey is UMBYZMVGOYRXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-12(2)25-9-15(8-24-25)16-5-14-10-26(13(3)4)27-11-18(22(29)30)21(28)7-20(27)17(14)6-19(16)23/h5-9,11-13H,10H2,1-4H3,(H,29,30).
What are the key properties of 10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid?
10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid has a molecular weight of 426.90 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-2-oxo-6-propan-2-yl-9-(1-propan-2-ylpyrazol-4-yl)-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid is sourced from PubChem (CID 146440150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).