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

C21H17ClF2N4O2 — CID 160701305

IUPAC3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(F)F)c3)cc1CN2C1CC1
InChIInChI=1S/C21H17ClF2N4O2/c1-11(29)17-10-28-19(6-20(17)30)16-5-18(22)15(13-7-25-26(8-13)21(23)24)4-12(16)9-27(28)14-2-3-14/h4-8,10,14,21H,2-3,9H2,1H3
InChIKeyOOPAWZRNJYSTSF-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.24
Rot. Bonds4

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

3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one (PubChem CID 160701305) has the molecular formula C21H17ClF2N4O2 and a molecular weight of 430.84 g/mol. Its IUPAC name is 3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one.

Molecular Properties

Compound Name3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one
PubChem CID160701305
Molecular FormulaC21H17ClF2N4O2
Molecular Weight430.84 g/mol
Exact Mass430.10
IUPAC Name3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(F)F)c3)cc1CN2C1CC1
InChIInChI=1S/C21H17ClF2N4O2/c1-11(29)17-10-28-19(6-20(17)30)16-5-18(22)15(13-7-25-26(8-13)21(23)24)4-12(16)9-27(28)14-2-3-14/h4-8,10,14,21H,2-3,9H2,1H3
InChIKeyOOPAWZRNJYSTSF-UHFFFAOYSA-N
XLogP4.24
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 135296952
N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide
CID 146440058
10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 146440103
10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one
CID 146440138
10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 146440154
6-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-2-methyl-3-(1-methylpyrazol-4-yl)-1H-pyridin-4-one
CID 169249892
6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(5-fluoro-1-methylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one
CID 169250165
(6R)-16-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-3,3-dimethyl-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaen-15-one
CID 158861355
3-acetyl-9-[1-(difluoromethyl)pyrazol-4-yl]-10-fluoro-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
CID 160701306
3-acetyl-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-7H-pyrido[2,1-a]phthalazin-2-one
CID 161038517
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
6-(4-tert-butyl-5-chloro-2-methylphenyl)-3-(1-cyclopropylpyrazol-4-yl)-2-methyl-1H-pyridin-4-one
CID 169249896

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one?
The IUPAC name of 3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one (CID 160701305) is 3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one.
What is the SMILES notation for 3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one?
The canonical SMILES for 3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one is CC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(-c3cnn(C(F)F)c3)cc1CN2C1CC1.
What is the InChIKey of 3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one?
The InChIKey is OOPAWZRNJYSTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2/c1-11(29)17-10-28-19(6-20(17)30)16-5-18(22)15(13-7-25-26(8-13)21(23)24)4-12(16)9-27(28)14-2-3-14/h4-8,10,14,21H,2-3,9H2,1H3.
What are the key properties of 3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one?
3-acetyl-10-chloro-6-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one has a molecular weight of 430.84 g/mol, XLogP of 4.24, 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-cyclopropyl-9-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrido[2,1-a]phthalazin-2-one is sourced from PubChem (CID 160701305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).