N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide

C23H36F3N5O2 — CID 70992854

IUPACN-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(CCN2CCNCC2)c1OCC(F)(F)F)C1CC2CCCC(C2)C1
InChIInChI=1S/C23H36F3N5O2/c1-16(19-12-17-3-2-4-18(11-17)13-19)29-21(32)20-14-28-31(22(20)33-15-23(24,25)26)10-9-30-7-5-27-6-8-30/h14,16-19,27H,2-13,15H2,1H3,(H,29,32)
InChIKeyNSDXXXUDIQNHHZ-UHFFFAOYSA-N
MW471.57 g/mol
LogP3.06
Rot. Bonds8

About N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide

N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide (PubChem CID 70992854) has the molecular formula C23H36F3N5O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide
PubChem CID70992854
Molecular FormulaC23H36F3N5O2
Molecular Weight471.57 g/mol
Exact Mass471.28
IUPAC NameN-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cnn(CCN2CCNCC2)c1OCC(F)(F)F)C1CC2CCCC(C2)C1
InChIInChI=1S/C23H36F3N5O2/c1-16(19-12-17-3-2-4-18(11-17)13-19)29-21(32)20-14-28-31(22(20)33-15-23(24,25)26)10-9-30-7-5-27-6-8-30/h14,16-19,27H,2-13,15H2,1H3,(H,29,32)
InChIKeyNSDXXXUDIQNHHZ-UHFFFAOYSA-N
XLogP3.06
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide?
The IUPAC name of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide (CID 70992854) is N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide?
The canonical SMILES for N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide is CC(NC(=O)c1cnn(CCN2CCNCC2)c1OCC(F)(F)F)C1CC2CCCC(C2)C1.
What is the InChIKey of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide?
The InChIKey is NSDXXXUDIQNHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F3N5O2/c1-16(19-12-17-3-2-4-18(11-17)13-19)29-21(32)20-14-28-31(22(20)33-15-23(24,25)26)10-9-30-7-5-27-6-8-30/h14,16-19,27H,2-13,15H2,1H3,(H,29,32).
What are the key properties of N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide?
N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bicyclo[3.3.1]nonanyl)ethyl]-1-(2-piperazin-1-ylethyl)-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide is sourced from PubChem (CID 70992854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).