N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide

C22H30FN5O — CID 5309752

IUPACN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESO=C(Cn1cc2c(n1)CCCC2)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H30FN5O/c23-19-7-2-4-9-21(19)27-14-12-26(13-15-27)11-5-10-24-22(29)17-28-16-18-6-1-3-8-20(18)25-28/h2,4,7,9,16H,1,3,5-6,8,10-15,17H2,(H,24,29)
InChIKeyYAPNXZABQCZMNS-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.23
Rot. Bonds7

About N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide

N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide (PubChem CID 5309752) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
PubChem CID5309752
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC NameN-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide
SMILESO=C(Cn1cc2c(n1)CCCC2)NCCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H30FN5O/c23-19-7-2-4-9-21(19)27-14-12-26(13-15-27)11-5-10-24-22(29)17-28-16-18-6-1-3-8-20(18)25-28/h2,4,7,9,16H,1,3,5-6,8,10-15,17H2,(H,24,29)
InChIKeyYAPNXZABQCZMNS-UHFFFAOYSA-N
XLogP2.23
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The IUPAC name of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide (CID 5309752) is N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide.
What is the SMILES notation for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The canonical SMILES for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide is O=C(Cn1cc2c(n1)CCCC2)NCCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
The InChIKey is YAPNXZABQCZMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c23-19-7-2-4-9-21(19)27-14-12-26(13-15-27)11-5-10-24-22(29)17-28-16-18-6-1-3-8-20(18)25-28/h2,4,7,9,16H,1,3,5-6,8,10-15,17H2,(H,24,29).
What are the key properties of N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide?
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide has a molecular weight of 399.51 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(4,5,6,7-tetrahydroindazol-2-yl)acetamide is sourced from PubChem (CID 5309752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).