N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide

C20H18ClFN6O2 — CID 135636383

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCn1cc2c(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)cc(=O)[nH]c2n1
InChIInChI=1S/C20H18ClFN6O2/c1-2-7-27-10-13-12(9-18(29)24-19(13)26-27)20(30)23-17-6-8-28(25-17)11-14-15(21)4-3-5-16(14)22/h3-6,8-10H,2,7,11H2,1H3,(H,23,25,30)(H,24,26,29)
InChIKeyHKUALAFSZVUEJE-UHFFFAOYSA-N
MW428.86 g/mol
LogP3.42
Rot. Bonds6

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 135636383) has the molecular formula C20H18ClFN6O2 and a molecular weight of 428.86 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID135636383
Molecular FormulaC20H18ClFN6O2
Molecular Weight428.86 g/mol
Exact Mass428.12
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCCCn1cc2c(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)cc(=O)[nH]c2n1
InChIInChI=1S/C20H18ClFN6O2/c1-2-7-27-10-13-12(9-18(29)24-19(13)26-27)20(30)23-17-6-8-28(25-17)11-14-15(21)4-3-5-16(14)22/h3-6,8-10H,2,7,11H2,1H3,(H,23,25,30)(H,24,26,29)
InChIKeyHKUALAFSZVUEJE-UHFFFAOYSA-N
XLogP3.42
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide (CID 135636383) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide is CCCn1cc2c(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)cc(=O)[nH]c2n1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is HKUALAFSZVUEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O2/c1-2-7-27-10-13-12(9-18(29)24-19(13)26-27)20(30)23-17-6-8-28(25-17)11-14-15(21)4-3-5-16(14)22/h3-6,8-10H,2,7,11H2,1H3,(H,23,25,30)(H,24,26,29).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 428.86 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-6-oxo-2-propyl-7H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 135636383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).