7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one

C22H21F3N4O2 — CID 22086932

IUPAC7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(CN)cc2)CCC3)cc1
InChIInChI=1S/C22H21F3N4O2/c1-31-17-10-8-16(9-11-17)29-19-18(20(27-29)22(23,24)25)3-2-12-28(21(19)30)15-6-4-14(13-26)5-7-15/h4-11H,2-3,12-13,26H2,1H3
InChIKeyXIFRLGWPSABKCQ-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.95
Rot. Bonds4

About 7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one

7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one (PubChem CID 22086932) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
PubChem CID22086932
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
SMILESCOc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(CN)cc2)CCC3)cc1
InChIInChI=1S/C22H21F3N4O2/c1-31-17-10-8-16(9-11-17)29-19-18(20(27-29)22(23,24)25)3-2-12-28(21(19)30)15-6-4-14(13-26)5-7-15/h4-11H,2-3,12-13,26H2,1H3
InChIKeyXIFRLGWPSABKCQ-UHFFFAOYSA-N
XLogP3.95
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-aminophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 23635261
6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10228326
1-(4-methoxyphenyl)-6-[4-[1-(2-oxopiperidin-1-yl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 44581592
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
1-(4-methoxyphenyl)-6-[4-[2-(methylaminomethyl)imidazol-1-yl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10163755
1-(4-methoxyphenyl)-6-[4-[1-(pyrrolidine-1-carbonyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 11756558
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
tert-butyl N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]carbamate
CID 23635751
N-[1-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-methylacetamide
CID 44581559
1-(4-methoxyphenyl)-6-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 44593413
4-[[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]methyl]benzenecarboximidamide
CID 69115624
2-[N-cyclopentyl-4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]anilino]-N-methylacetamide
CID 91277696

Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one?
The IUPAC name of 7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one (CID 22086932) is 7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one.
What is the SMILES notation for 7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one?
The canonical SMILES for 7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(CN)cc2)CCC3)cc1.
What is the InChIKey of 7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one?
The InChIKey is XIFRLGWPSABKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-31-17-10-8-16(9-11-17)29-19-18(20(27-29)22(23,24)25)3-2-12-28(21(19)30)15-6-4-14(13-26)5-7-15/h4-11H,2-3,12-13,26H2,1H3.
What are the key properties of 7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one?
7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one has a molecular weight of 430.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one is sourced from PubChem (CID 22086932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).