1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide

C20H19ClF3N7O2 — CID 91237399

IUPAC1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1nn(CC(=O)N2CCN(c3ccc(Cl)c(OC(F)(F)F)c3)CC2)c2ncccc12
InChIInChI=1S/C20H19ClF3N7O2/c21-14-4-3-12(10-15(14)33-20(22,23)24)29-6-8-30(9-7-29)16(32)11-31-19-13(2-1-5-27-19)17(28-31)18(25)26/h1-5,10H,6-9,11H2,(H3,25,26)
InChIKeyPOZIBHLWNZFYMW-UHFFFAOYSA-N
MW481.87 g/mol
LogP2.62
Rot. Bonds5

About 1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide

1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide (PubChem CID 91237399) has the molecular formula C20H19ClF3N7O2 and a molecular weight of 481.87 g/mol. Its IUPAC name is 1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide.

Molecular Properties

Compound Name1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
PubChem CID91237399
Molecular FormulaC20H19ClF3N7O2
Molecular Weight481.87 g/mol
Exact Mass481.12
IUPAC Name1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1nn(CC(=O)N2CCN(c3ccc(Cl)c(OC(F)(F)F)c3)CC2)c2ncccc12
InChIInChI=1S/C20H19ClF3N7O2/c21-14-4-3-12(10-15(14)33-20(22,23)24)29-6-8-30(9-7-29)16(32)11-31-19-13(2-1-5-27-19)17(28-31)18(25)26/h1-5,10H,6-9,11H2,(H3,25,26)
InChIKeyPOZIBHLWNZFYMW-UHFFFAOYSA-N
XLogP2.62
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.87
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ccx-354
CID 135565361
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522721
US11214563, Example 18
CID 155387040
US11214563, Example 17
CID 155387055
US11214563, Example 28
CID 155387061
2-(3-Aminopyrazolo[5,4-b]pyridin-1-yl)-1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]ethanol
CID 68556936
1-[(3R)-3-[4-amino-3-[6-(4-chlorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465195
US11214563, Example 8
CID 155387016
N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 171351287
6-N-[(1-aminocyclopropyl)methyl]-4-N-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414591
US20240209001, Example 2a
CID 165125580
[4-(4-Chlorophenyl)piperazin-1-yl][7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 2038437

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The IUPAC name of 1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide (CID 91237399) is 1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide.
What is the SMILES notation for 1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The canonical SMILES for 1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide is [H]/N=C(\N)c1nn(CC(=O)N2CCN(c3ccc(Cl)c(OC(F)(F)F)c3)CC2)c2ncccc12.
What is the InChIKey of 1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
The InChIKey is POZIBHLWNZFYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N7O2/c21-14-4-3-12(10-15(14)33-20(22,23)24)29-6-8-30(9-7-29)16(32)11-31-19-13(2-1-5-27-19)17(28-31)18(25)26/h1-5,10H,6-9,11H2,(H3,25,26).
What are the key properties of 1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide?
1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide has a molecular weight of 481.87 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]-2-oxoethyl]pyrazolo[5,4-b]pyridine-3-carboximidamide is sourced from PubChem (CID 91237399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).