N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide

C22H19ClF2N4O3 — CID 91462856

IUPACN-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide
SMILESCC1c2c([nH]n(-c3ccc(F)c(Cl)c3)c2=O)CC(=O)N1CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19ClF2N4O3/c1-12-20-18(27-29(22(20)32)15-6-7-17(25)16(23)10-15)11-19(30)28(12)9-8-26-21(31)13-2-4-14(24)5-3-13/h2-7,10,12,27H,8-9,11H2,1H3,(H,26,31)
InChIKeyQTSYSYNFKRYRRR-UHFFFAOYSA-N
MW460.87 g/mol
LogP2.97
Rot. Bonds5

About N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide

N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide (PubChem CID 91462856) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide
PubChem CID91462856
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC NameN-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide
SMILESCC1c2c([nH]n(-c3ccc(F)c(Cl)c3)c2=O)CC(=O)N1CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H19ClF2N4O3/c1-12-20-18(27-29(22(20)32)15-6-7-17(25)16(23)10-15)11-19(30)28(12)9-8-26-21(31)13-2-4-14(24)5-3-13/h2-7,10,12,27H,8-9,11H2,1H3,(H,26,31)
InChIKeyQTSYSYNFKRYRRR-UHFFFAOYSA-N
XLogP2.97
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide (CID 91462856) is N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide is CC1c2c([nH]n(-c3ccc(F)c(Cl)c3)c2=O)CC(=O)N1CCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide?
The InChIKey is QTSYSYNFKRYRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c1-12-20-18(27-29(22(20)32)15-6-7-17(25)16(23)10-15)11-19(30)28(12)9-8-26-21(31)13-2-4-14(24)5-3-13/h2-7,10,12,27H,8-9,11H2,1H3,(H,26,31).
What are the key properties of N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide?
N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide has a molecular weight of 460.87 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-4,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 91462856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).