3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C23H24F3N5O — CID 53325495

IUPAC3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC(F)(F)F)c4)n[nH]3)cc2)CC1
InChIInChI=1S/C23H24F3N5O/c1-30-9-11-31(12-10-30)19-7-5-16(6-8-19)20-14-21(29-28-20)17-3-2-4-18(13-17)22(32)27-15-23(24,25)26/h2-8,13-14H,9-12,15H2,1H3,(H,27,32)(H,28,29)
InChIKeySJFCNIJXXYNNTM-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.79
Rot. Bonds5

About 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 53325495) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID53325495
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC(F)(F)F)c4)n[nH]3)cc2)CC1
InChIInChI=1S/C23H24F3N5O/c1-30-9-11-31(12-10-30)19-7-5-16(6-8-19)20-14-21(29-28-20)17-3-2-4-18(13-17)22(32)27-15-23(24,25)26/h2-8,13-14H,9-12,15H2,1H3,(H,27,32)(H,28,29)
InChIKeySJFCNIJXXYNNTM-UHFFFAOYSA-N
XLogP3.79
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 53325495) is 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is CN1CCN(c2ccc(-c3cc(-c4cccc(C(=O)NCC(F)(F)F)c4)n[nH]3)cc2)CC1.
What is the InChIKey of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is SJFCNIJXXYNNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-30-9-11-31(12-10-30)19-7-5-16(6-8-19)20-14-21(29-28-20)17-3-2-4-18(13-17)22(32)27-15-23(24,25)26/h2-8,13-14H,9-12,15H2,1H3,(H,27,32)(H,28,29).
What are the key properties of 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 443.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 53325495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).