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

C22H17ClF2N4O3 — CID 58496389

IUPACN-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide
SMILESCc1c2c(=O)n(-c3ccc(F)c(Cl)c3)[nH]c2cc(=O)n1CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17ClF2N4O3/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/h2-7,10-11,27H,8-9H2,1H3,(H,26,31)
InChIKeyBFTPZCCGJJFSAS-UHFFFAOYSA-N
MW458.85 g/mol
LogP3.15
Rot. Bonds5

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

N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide (PubChem CID 58496389) has the molecular formula C22H17ClF2N4O3 and a molecular weight of 458.85 g/mol. Its IUPAC name is N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-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-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide
PubChem CID58496389
Molecular FormulaC22H17ClF2N4O3
Molecular Weight458.85 g/mol
Exact Mass458.10
IUPAC NameN-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide
SMILESCc1c2c(=O)n(-c3ccc(F)c(Cl)c3)[nH]c2cc(=O)n1CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17ClF2N4O3/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/h2-7,10-11,27H,8-9H2,1H3,(H,26,31)
InChIKeyBFTPZCCGJJFSAS-UHFFFAOYSA-N
XLogP3.15
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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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-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-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide (CID 58496389) is N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-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-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-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide is Cc1c2c(=O)n(-c3ccc(F)c(Cl)c3)[nH]c2cc(=O)n1CCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide?
The InChIKey is BFTPZCCGJJFSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O3/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/h2-7,10-11,27H,8-9H2,1H3,(H,26,31).
What are the key properties of N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide?
N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide has a molecular weight of 458.85 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-chloro-4-fluorophenyl)-4-methyl-3,6-dioxo-1H-pyrazolo[4,3-c]pyridin-5-yl]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 58496389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).