N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide

C31H32F3N5O — CID 54577250

IUPACN-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
SMILESCCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C31H32F3N5O/c1-2-36-30(40)16-11-26-21-29(39(37-26)28-14-12-27(13-15-28)38-19-17-35-18-20-38)24-5-3-22(4-6-24)23-7-9-25(10-8-23)31(32,33)34/h3-10,12-15,21,35H,2,11,16-20H2,1H3,(H,36,40)
InChIKeyJGYQMAQNXPMEBL-UHFFFAOYSA-N
MW547.63 g/mol
LogP5.70
Rot. Bonds8

About N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide

N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide (PubChem CID 54577250) has the molecular formula C31H32F3N5O and a molecular weight of 547.63 g/mol. Its IUPAC name is N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound NameN-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
PubChem CID54577250
Molecular FormulaC31H32F3N5O
Molecular Weight547.63 g/mol
Exact Mass547.26
IUPAC NameN-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide
SMILESCCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C31H32F3N5O/c1-2-36-30(40)16-11-26-21-29(39(37-26)28-14-12-27(13-15-28)38-19-17-35-18-20-38)24-5-3-22(4-6-24)23-7-9-25(10-8-23)31(32,33)34/h3-10,12-15,21,35H,2,11,16-20H2,1H3,(H,36,40)
InChIKeyJGYQMAQNXPMEBL-UHFFFAOYSA-N
XLogP5.70
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?
The IUPAC name of N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide (CID 54577250) is N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?
The canonical SMILES for N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide is CCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?
The InChIKey is JGYQMAQNXPMEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O/c1-2-36-30(40)16-11-26-21-29(39(37-26)28-14-12-27(13-15-28)38-19-17-35-18-20-38)24-5-3-22(4-6-24)23-7-9-25(10-8-23)31(32,33)34/h3-10,12-15,21,35H,2,11,16-20H2,1H3,(H,36,40).
What are the key properties of N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide?
N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide has a molecular weight of 547.63 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[1-(4-piperazin-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 54577250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).