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

C35H31F6N7O3 — CID 159568673

IUPAC1-[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
SMILESO=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCCN1c1ccc(-c2ccccc2CN2CCCC2)cc1.O=CC(F)(F)F
InChIInChI=1S/C33H30F3N7O2.C2HF3O/c34-33(35,36)29-27-11-6-18-42(24-14-12-21(13-15-24)26-10-2-1-7-23(26)20-41-16-3-4-17-41)31(44)28(27)43(40-29)25-9-5-8-22(19-25)30-37-32(45)39-38-30;3-2(4,5)1-6/h1-2,5,7-10,12-15,19H,3-4,6,11,16-18,20H2,(H2,37,38,39,45);1H
InChIKeyMHNNEYSBSSXSBL-UHFFFAOYSA-N
MW711.67 g/mol
LogP6.57
Rot. Bonds6

About 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

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 (PubChem CID 159568673) has the molecular formula C35H31F6N7O3 and a molecular weight of 711.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159568673
Molecular FormulaC35H31F6N7O3
Molecular Weight711.67 g/mol
Exact Mass711.24
IUPAC Name1-[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
SMILESO=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCCN1c1ccc(-c2ccccc2CN2CCCC2)cc1.O=CC(F)(F)F
InChIInChI=1S/C33H30F3N7O2.C2HF3O/c34-33(35,36)29-27-11-6-18-42(24-14-12-21(13-15-24)26-10-2-1-7-23(26)20-41-16-3-4-17-41)31(44)28(27)43(40-29)25-9-5-8-22(19-25)30-37-32(45)39-38-30;3-2(4,5)1-6/h1-2,5,7-10,12-15,19H,3-4,6,11,16-18,20H2,(H2,37,38,39,45);1H
InChIKeyMHNNEYSBSSXSBL-UHFFFAOYSA-N
XLogP6.57
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.67
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
3-[6-[4-[2-(diethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
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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
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
6-[4-[2-(aminomethyl)phenyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 10228326
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
5,7-dioxo-1-[3-(5-oxo-1,2-dihydro-1,2,4-triazol-3-yl)phenyl]-N-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 10168540
1-(3-amino-1,2-benzoxazol-5-yl)-3-methyl-6-[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 22086988
3-[7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide
CID 10163797
1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[3-aminopropyl(methyl)amino]methyl]phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
CID 20872212
N-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5,7-dioxo-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
CID 135530679
2-fluoro-5-[6-[4-(2-formylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;2-fluoro-5-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile;(2-formylphenyl)boronic acid
CID 159437846

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-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCCN1c1ccc(-c2ccccc2CN2CCCC2)cc1.O=CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MHNNEYSBSSXSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2.C2HF3O/c34-33(35,36)29-27-11-6-18-42(24-14-12-21(13-15-24)26-10-2-1-7-23(26)20-41-16-3-4-17-41)31(44)28(27)43(40-29)25-9-5-8-22(19-25)30-37-32(45)39-38-30;3-2(4,5)1-6/h1-2,5,7-10,12-15,19H,3-4,6,11,16-18,20H2,(H2,37,38,39,45);1H.
What are the key properties of 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?
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 has a molecular weight of 711.67 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]azepin-8-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159568673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).