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

C22H26N6O2 — CID 166594327

IUPACethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC2CC(c3ccc(-n4cccn4)cc3)NN2)c(C)c1
InChIInChI=1S/C22H26N6O2/c1-3-30-22(29)24-17-7-10-19(15(2)13-17)25-21-14-20(26-27-21)16-5-8-18(9-6-16)28-12-4-11-23-28/h4-13,20-21,25-27H,3,14H2,1-2H3,(H,24,29)
InChIKeyPDXAJEUQBLMLQN-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.73
Rot. Bonds6

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

ethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate (PubChem CID 166594327) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate
PubChem CID166594327
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Nameethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NC2CC(c3ccc(-n4cccn4)cc3)NN2)c(C)c1
InChIInChI=1S/C22H26N6O2/c1-3-30-22(29)24-17-7-10-19(15(2)13-17)25-21-14-20(26-27-21)16-5-8-18(9-6-16)28-12-4-11-23-28/h4-13,20-21,25-27H,3,14H2,1-2H3,(H,24,29)
InChIKeyPDXAJEUQBLMLQN-UHFFFAOYSA-N
XLogP3.73
TPSA92.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate?
The IUPAC name of ethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate (CID 166594327) is ethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate is CCOC(=O)Nc1ccc(NC2CC(c3ccc(-n4cccn4)cc3)NN2)c(C)c1.
What is the InChIKey of ethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate?
The InChIKey is PDXAJEUQBLMLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-3-30-22(29)24-17-7-10-19(15(2)13-17)25-21-14-20(26-27-21)16-5-8-18(9-6-16)28-12-4-11-23-28/h4-13,20-21,25-27H,3,14H2,1-2H3,(H,24,29).
What are the key properties of ethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate?
ethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate has a molecular weight of 406.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-methyl-4-[[5-(4-pyrazol-1-ylphenyl)pyrazolidin-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 166594327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).