N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide

C26H27BrFN5O3S — CID 166378899

IUPACN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide
SMILESN#Cc1c(CCCNC(=O)C(Cc2cccc(Br)c2)C2CCS(=O)(=O)C2)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C26H27BrFN5O3S/c27-19-4-1-3-17(13-19)14-22(18-10-12-37(35,36)16-18)26(34)31-11-2-5-24-23(15-29)25(30)33(32-24)21-8-6-20(28)7-9-21/h1,3-4,6-9,13,18,22H,2,5,10-12,14,16,30H2,(H,31,34)
InChIKeyXYXPEIVRULNZDN-UHFFFAOYSA-N
MW588.50 g/mol
LogP3.57
Rot. Bonds9

About N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide

N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 166378899) has the molecular formula C26H27BrFN5O3S and a molecular weight of 588.50 g/mol. Its IUPAC name is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID166378899
Molecular FormulaC26H27BrFN5O3S
Molecular Weight588.50 g/mol
Exact Mass587.10
IUPAC NameN-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide
SMILESN#Cc1c(CCCNC(=O)C(Cc2cccc(Br)c2)C2CCS(=O)(=O)C2)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C26H27BrFN5O3S/c27-19-4-1-3-17(13-19)14-22(18-10-12-37(35,36)16-18)26(34)31-11-2-5-24-23(15-29)25(30)33(32-24)21-8-6-20(28)7-9-21/h1,3-4,6-9,13,18,22H,2,5,10-12,14,16,30H2,(H,31,34)
InChIKeyXYXPEIVRULNZDN-UHFFFAOYSA-N
XLogP3.57
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide (CID 166378899) is N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide is N#Cc1c(CCCNC(=O)C(Cc2cccc(Br)c2)C2CCS(=O)(=O)C2)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is XYXPEIVRULNZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrFN5O3S/c27-19-4-1-3-17(13-19)14-22(18-10-12-37(35,36)16-18)26(34)31-11-2-5-24-23(15-29)25(30)33(32-24)21-8-6-20(28)7-9-21/h1,3-4,6-9,13,18,22H,2,5,10-12,14,16,30H2,(H,31,34).
What are the key properties of N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide?
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 588.50 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 166378899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).