propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate

C22H27N5O3 — CID 123836325

IUPACpropan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESC/N=C/c1c(COc2ccc(C#N)cc2)cnn1C1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H27N5O3/c1-16(2)30-22(28)26-10-8-19(9-11-26)27-21(14-24-3)18(13-25-27)15-29-20-6-4-17(12-23)5-7-20/h4-7,13-14,16,19H,8-11,15H2,1-3H3/b24-14+
InChIKeyFCPYGBWXARIRIF-ZVHZXABRSA-N
MW409.49 g/mol
LogP3.56
Rot. Bonds6

About propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 123836325) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID123836325
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Namepropan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESC/N=C/c1c(COc2ccc(C#N)cc2)cnn1C1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H27N5O3/c1-16(2)30-22(28)26-10-8-19(9-11-26)27-21(14-24-3)18(13-25-27)15-29-20-6-4-17(12-23)5-7-20/h4-7,13-14,16,19H,8-11,15H2,1-3H3/b24-14+
InChIKeyFCPYGBWXARIRIF-ZVHZXABRSA-N
XLogP3.56
TPSA92.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67609582
propan-2-yl 4-[5-cyano-4-(hydroxymethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 58114316
4-[(4-cyanophenoxy)methyl]-1-[1-(1-methylcyclopropyl)piperidin-4-yl]pyrazole-5-carbonitrile
CID 123390773
4-[(4-cyanophenoxy)methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile
CID 141282628
propan-2-yl 4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-2-fluorophenoxy]methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 58114329
propan-2-yl 4-[4-(2-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514108
propan-2-yl 4-[4-(4-cyanoanilino)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl]piperidine-1-carboxylate
CID 25121778
4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115965203
butyl 4-[4-[(4-carbamoyl-2-fluorophenoxy)methyl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 86650126
propan-2-yl 4-[4-(4-ethoxy-2-fluorophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44514107
4-[4-(4-cyanophenoxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 69014388
N'-[2-(4-cyanophenoxy)acetyl]-2-methylpropanehydrazide
CID 24672619

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate (CID 123836325) is propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate is C/N=C/c1c(COc2ccc(C#N)cc2)cnn1C1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is FCPYGBWXARIRIF-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-16(2)30-22(28)26-10-8-19(9-11-26)27-21(14-24-3)18(13-25-27)15-29-20-6-4-17(12-23)5-7-20/h4-7,13-14,16,19H,8-11,15H2,1-3H3/b24-14+.
What are the key properties of propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(4-cyanophenoxy)methyl]-5-(methyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 123836325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).