propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate

C21H28N4O3 — CID 172956565

IUPACpropan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
SMILESCc1nn(C)c(N2CCCC2)c1/C=N/OCc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C21H28N4O3/c1-15(2)28-21(26)18-9-7-17(8-10-18)14-27-22-13-19-16(3)23-24(4)20(19)25-11-5-6-12-25/h7-10,13,15H,5-6,11-12,14H2,1-4H3/b22-13+
InChIKeyKSNVWDNUCPCIBX-LPYMAVHISA-N
MW384.48 g/mol
LogP3.44
Rot. Bonds7

About propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate

propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate (PubChem CID 172956565) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
PubChem CID172956565
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Namepropan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
SMILESCc1nn(C)c(N2CCCC2)c1/C=N/OCc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C21H28N4O3/c1-15(2)28-21(26)18-9-7-17(8-10-18)14-27-22-13-19-16(3)23-24(4)20(19)25-11-5-6-12-25/h7-10,13,15H,5-6,11-12,14H2,1-4H3/b22-13+
InChIKeyKSNVWDNUCPCIBX-LPYMAVHISA-N
XLogP3.44
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate with MolForge

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Related Compounds

Methyl 4-[(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)methyl]benzoate
CID 16027154
Methyl 4-[[1,3-dimethyl-6-oxo-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-7-yl]methyl]benzoate
CID 16027185
tert-butyl 4-[[(E)-(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 44399360
tert-butyl 4-[[(E)-(1,3-dimethyl-5-pyrrol-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 44399599
tert-butyl 4-[[(E)-(1,3-dimethyl-5-pyrazol-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 44399600
tert-butyl 4-[[(E)-(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 44399612
tert-butyl 4-[[(E)-[5-(dimethylamino)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]benzoate
CID 44399672
tert-butyl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 44399684
2-(7-Methyl-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)ethyl benzoate
CID 2320457
Benzyl 5-amino-3-methyl-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carboxylate
CID 153408722
Methyl 4-[(5-methyl-7-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]benzoate
CID 162521898
tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate
CID 170424059

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The IUPAC name of propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate (CID 172956565) is propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate is Cc1nn(C)c(N2CCCC2)c1/C=N/OCc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
The InChIKey is KSNVWDNUCPCIBX-LPYMAVHISA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15(2)28-21(26)18-9-7-17(8-10-18)14-27-22-13-19-16(3)23-24(4)20(19)25-11-5-6-12-25/h7-10,13,15H,5-6,11-12,14H2,1-4H3/b22-13+.
What are the key properties of propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate?
propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate has a molecular weight of 384.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(E)-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate is sourced from PubChem (CID 172956565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).