2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide

C23H28N6O — CID 166594345

IUPAC2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide
SMILESCc1cc(NC(=O)C(C)C)ccc1NC1CC(c2ccc(-n3cccn3)cc2)NN1
InChIInChI=1S/C23H28N6O/c1-15(2)23(30)25-18-7-10-20(16(3)13-18)26-22-14-21(27-28-22)17-5-8-19(9-6-17)29-12-4-11-24-29/h4-13,15,21-22,26-28H,14H2,1-3H3,(H,25,30)
InChIKeyZBPMQKIGPAKEJL-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.75
Rot. Bonds6

About 2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide

2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide (PubChem CID 166594345) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide
PubChem CID166594345
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide
SMILESCc1cc(NC(=O)C(C)C)ccc1NC1CC(c2ccc(-n3cccn3)cc2)NN1
InChIInChI=1S/C23H28N6O/c1-15(2)23(30)25-18-7-10-20(16(3)13-18)26-22-14-21(27-28-22)17-5-8-19(9-6-17)29-12-4-11-24-29/h4-13,15,21-22,26-28H,14H2,1-3H3,(H,25,30)
InChIKeyZBPMQKIGPAKEJL-UHFFFAOYSA-N
XLogP3.75
TPSA83.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide (CID 166594345) is 2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide is Cc1cc(NC(=O)C(C)C)ccc1NC1CC(c2ccc(-n3cccn3)cc2)NN1.
What is the InChIKey of 2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide?
The InChIKey is ZBPMQKIGPAKEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-15(2)23(30)25-18-7-10-20(16(3)13-18)26-22-14-21(27-28-22)17-5-8-19(9-6-17)29-12-4-11-24-29/h4-13,15,21-22,26-28H,14H2,1-3H3,(H,25,30).
What are the key properties of 2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide?
2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide has a molecular weight of 404.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]propanamide is sourced from PubChem (CID 166594345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).