1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one

C34H32F3N7O2 — CID 142104944

IUPAC1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
SMILESO=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCCN1c1ccc(C2=CC=CC=C(CN3CCCC3)C2)cc1
InChIInChI=1S/C34H32F3N7O2/c35-34(36,37)30-28-11-6-18-43(32(45)29(28)44(41-30)27-10-5-9-25(20-27)31-38-33(46)40-39-31)26-14-12-23(13-15-26)24-8-2-1-7-22(19-24)21-42-16-3-4-17-42/h1-2,5,7-10,12-15,20H,3-4,6,11,16-19,21H2,(H2,38,39,40,46)
InChIKeyTZZIXNKLPWKAOK-UHFFFAOYSA-N
MW627.67 g/mol
LogP5.93
Rot. Bonds6

About 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one

1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one (PubChem CID 142104944) has the molecular formula C34H32F3N7O2 and a molecular weight of 627.67 g/mol. Its IUPAC name is 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one.

Molecular Properties

Compound Name1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
PubChem CID142104944
Molecular FormulaC34H32F3N7O2
Molecular Weight627.67 g/mol
Exact Mass627.26
IUPAC Name1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
SMILESO=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCCN1c1ccc(C2=CC=CC=C(CN3CCCC3)C2)cc1
InChIInChI=1S/C34H32F3N7O2/c35-34(36,37)30-28-11-6-18-43(32(45)29(28)44(41-30)27-10-5-9-25(20-27)31-38-33(46)40-39-31)26-14-12-23(13-15-26)24-8-2-1-7-22(19-24)21-42-16-3-4-17-42/h1-2,5,7-10,12-15,20H,3-4,6,11,16-19,21H2,(H2,38,39,40,46)
InChIKeyTZZIXNKLPWKAOK-UHFFFAOYSA-N
XLogP5.93
TPSA102.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one with MolForge

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Related Compounds

1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one;2,2,2-trifluoroacetaldehyde
CID 159568673
3-[7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
CID 10163797
3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile
CID 22240469
7-[4-(aminomethyl)phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one
CID 22086932
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 23646159
3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
CID 10187890
6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10228326
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 23646157
3-[6-[4-[[2-[3-(cyclohexen-1-ylmethyl)piperidin-1-yl]acetyl]-ethylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
CID 142250674
6-(4-aminophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 23635261
3-[6-[4-[[2-[ethyl(methyl)amino]acetyl]-methylamino]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide;2,2,2-trifluoroacetic acid
CID 86590502
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-5,7-dioxo-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 135452995

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one?
The IUPAC name of 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one (CID 142104944) is 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one.
What is the SMILES notation for 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one?
The canonical SMILES for 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one is O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCCN1c1ccc(C2=CC=CC=C(CN3CCCC3)C2)cc1.
What is the InChIKey of 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one?
The InChIKey is TZZIXNKLPWKAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O2/c35-34(36,37)30-28-11-6-18-43(32(45)29(28)44(41-30)27-10-5-9-25(20-27)31-38-33(46)40-39-31)26-14-12-23(13-15-26)24-8-2-1-7-22(19-24)21-42-16-3-4-17-42/h1-2,5,7-10,12-15,20H,3-4,6,11,16-19,21H2,(H2,38,39,40,46).
What are the key properties of 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one?
1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one has a molecular weight of 627.67 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-7-[4-[6-(pyrrolidin-1-ylmethyl)cyclohepta-1,3,5-trien-1-yl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one is sourced from PubChem (CID 142104944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).