tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate

C20H29N5O3 — CID 170424059

IUPACtert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate
SMILESCC(C)n1nccc1CN(Cc1ccc(C(=O)OC(C)(C)C)cc1)/C(N)=N/O
InChIInChI=1S/C20H29N5O3/c1-14(2)25-17(10-11-22-25)13-24(19(21)23-27)12-15-6-8-16(9-7-15)18(26)28-20(3,4)5/h6-11,14,27H,12-13H2,1-5H3,(H2,21,23)
InChIKeyWPRSRJRWEHXHRK-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate

tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate (PubChem CID 170424059) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate
PubChem CID170424059
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Nametert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate
SMILESCC(C)n1nccc1CN(Cc1ccc(C(=O)OC(C)(C)C)cc1)/C(N)=N/O
InChIInChI=1S/C20H29N5O3/c1-14(2)25-17(10-11-22-25)13-24(19(21)23-27)12-15-6-8-16(9-7-15)18(26)28-20(3,4)5/h6-11,14,27H,12-13H2,1-5H3,(H2,21,23)
InChIKeyWPRSRJRWEHXHRK-UHFFFAOYSA-N
XLogP3.13
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 5703926
methyl 4-({[(1-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)benzoate
CID 25248692
methyl 4-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoate
CID 25248693
methyl 4-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoate
CID 25248694
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)-[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
[(Z)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-tert-butylbenzoate
CID 9580845
methyl 4-(1-methyl-1H-pyrazol-5-yl)benzoate
CID 10798753
[[Amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 2743815
[(Z)-[amino-(2-ethyl-5-methylpyrazol-3-yl)methylidene]amino] 4-(trifluoromethyl)benzoate
CID 9580844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate (CID 170424059) is tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate is CC(C)n1nccc1CN(Cc1ccc(C(=O)OC(C)(C)C)cc1)/C(N)=N/O.
What is the InChIKey of tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate?
The InChIKey is WPRSRJRWEHXHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-14(2)25-17(10-11-22-25)13-24(19(21)23-27)12-15-6-8-16(9-7-15)18(26)28-20(3,4)5/h6-11,14,27H,12-13H2,1-5H3,(H2,21,23).
What are the key properties of tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate?
tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate has a molecular weight of 387.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(E)-N'-hydroxycarbamimidoyl]-[(2-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoate is sourced from PubChem (CID 170424059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).