4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide

C22H20F3N5O2 — CID 69115624

IUPAC4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1
InChIInChI=1S/C22H20F3N5O2/c1-32-16-8-6-15(7-9-16)30-18-17(19(28-30)22(23,24)25)10-11-29(21(18)31)12-13-2-4-14(5-3-13)20(26)27/h2-9H,10-12H2,1H3,(H3,26,27)
InChIKeyPGUDZJDCNDVWOP-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.38
Rot. Bonds5

About 4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide

4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide (PubChem CID 69115624) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide
PubChem CID69115624
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1
InChIInChI=1S/C22H20F3N5O2/c1-32-16-8-6-15(7-9-16)30-18-17(19(28-30)22(23,24)25)10-11-29(21(18)31)12-13-2-4-14(5-3-13)20(26)27/h2-9H,10-12H2,1H3,(H3,26,27)
InChIKeyPGUDZJDCNDVWOP-UHFFFAOYSA-N
XLogP3.38
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]-N,N-dimethylpentanimidamide
CID 10388364
1-(4-methoxyphenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10365727
6-(4-aminophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 23635261
7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
CID 22086932
6-[6-(dimethylamino)hexyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10433252
1-(4-methoxyphenyl)-7-oxo-6-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 163543726
6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10228326
2-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N,N-dimethylacetamide
CID 59020232
6-(4-bromo-2-fluorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 22566230
tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate
CID 23635751
1-(4-methoxyphenyl)-6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 44593413
1-(4-methoxyphenyl)-6-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 11155611

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide (CID 69115624) is 4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCc3c(C(F)(F)F)nn(-c4ccc(OC)cc4)c3C2=O)cc1.
What is the InChIKey of 4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide?
The InChIKey is PGUDZJDCNDVWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-32-16-8-6-15(7-9-16)30-18-17(19(28-30)22(23,24)25)10-11-29(21(18)31)12-13-2-4-14(5-3-13)20(26)27/h2-9H,10-12H2,1H3,(H3,26,27).
What are the key properties of 4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide?
4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide has a molecular weight of 443.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 69115624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).