4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide

C29H32N6O — CID 122183809

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(-n4cc(-c5cccnc5)cn4)c3)cc2)CC1
InChIInChI=1S/C29H32N6O/c1-3-33-13-15-34(16-14-33)20-23-7-9-24(10-8-23)29(36)32-27-11-6-22(2)28(17-27)35-21-26(19-31-35)25-5-4-12-30-18-25/h4-12,17-19,21H,3,13-16,20H2,1-2H3,(H,32,36)
InChIKeySUNRRXUOOBKXTB-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.63
Rot. Bonds7

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide (PubChem CID 122183809) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
PubChem CID122183809
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(-n4cc(-c5cccnc5)cn4)c3)cc2)CC1
InChIInChI=1S/C29H32N6O/c1-3-33-13-15-34(16-14-33)20-23-7-9-24(10-8-23)29(36)32-27-11-6-22(2)28(17-27)35-21-26(19-31-35)25-5-4-12-30-18-25/h4-12,17-19,21H,3,13-16,20H2,1-2H3,(H,32,36)
InChIKeySUNRRXUOOBKXTB-UHFFFAOYSA-N
XLogP4.63
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide (CID 122183809) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(-n4cc(-c5cccnc5)cn4)c3)cc2)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The InChIKey is SUNRRXUOOBKXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-3-33-13-15-34(16-14-33)20-23-7-9-24(10-8-23)29(36)32-27-11-6-22(2)28(17-27)35-21-26(19-31-35)25-5-4-12-30-18-25/h4-12,17-19,21H,3,13-16,20H2,1-2H3,(H,32,36).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide has a molecular weight of 480.62 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 122183809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).