N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C24H16F3N5O2S — CID 122508691

IUPACN-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1CC(c2cccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c2)=Nc2cscc2N1
InChIInChI=1S/C24H16F3N5O2S/c25-24(26,27)22-17(11-28-32(22)16-7-2-1-3-8-16)23(34)29-15-6-4-5-14(9-15)18-10-21(33)31-20-13-35-12-19(20)30-18/h1-9,11-13H,10H2,(H,29,34)(H,31,33)
InChIKeyMPCNIVXZJDGXIE-UHFFFAOYSA-N
MW495.49 g/mol
LogP5.67
Rot. Bonds4

About N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 122508691) has the molecular formula C24H16F3N5O2S and a molecular weight of 495.49 g/mol. Its IUPAC name is N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID122508691
Molecular FormulaC24H16F3N5O2S
Molecular Weight495.49 g/mol
Exact Mass495.10
IUPAC NameN-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1CC(c2cccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c2)=Nc2cscc2N1
InChIInChI=1S/C24H16F3N5O2S/c25-24(26,27)22-17(11-28-32(22)16-7-2-1-3-8-16)23(34)29-15-6-4-5-14(9-15)18-10-21(33)31-20-13-35-12-19(20)30-18/h1-9,11-13H,10H2,(H,29,34)(H,31,33)
InChIKeyMPCNIVXZJDGXIE-UHFFFAOYSA-N
XLogP5.67
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-N-(pyridin-3-yl)-3-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
CID 2999058
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-1-phenyl-3-(2-thienyl)pyrazole-4-carboxamide
CID 2329736
1H-Pyrazole-4-carboxamide, N-2-naphthalenyl-1-phenyl-3-(2-thienyl)-
CID 2308236
N-[4-(dimethylamino)phenyl]-1-phenyl-3-(2-thienyl)pyrazole-4-carboxamide
CID 2336084
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 16308031
[4-(1,3-Diphenylpyrazole-4-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 16301500
N-naphthalen-1-yl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 2308238
N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134229728
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 155551204
[4-(4-Fluorophenyl)piperazin-1-yl]-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methanone
CID 2571788
N-[2-(diethylamino)ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide;hydrochloride
CID 9551906
N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 16293367

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 122508691) is N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C1CC(c2cccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c2)=Nc2cscc2N1.
What is the InChIKey of N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MPCNIVXZJDGXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O2S/c25-24(26,27)22-17(11-28-32(22)16-7-2-1-3-8-16)23(34)29-15-6-4-5-14(9-15)18-10-21(33)31-20-13-35-12-19(20)30-18/h1-9,11-13H,10H2,(H,29,34)(H,31,33).
What are the key properties of N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 495.49 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 122508691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).