tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate

C28H34N4O2 — CID 118961816

IUPACtert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCCc1c(N=C(c2ccccc2)c2ccccc2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H34N4O2/c1-5-25-24(30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22)20-29-32(25)23-16-18-31(19-17-23)27(33)34-28(2,3)4/h6-15,20,23H,5,16-19H2,1-4H3
InChIKeyPCJFYMGALLHVHC-UHFFFAOYSA-N
MW458.61 g/mol
LogP6.19
Rot. Bonds5

About tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118961816) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID118961816
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Nametert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCCc1c(N=C(c2ccccc2)c2ccccc2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H34N4O2/c1-5-25-24(30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22)20-29-32(25)23-16-18-31(19-17-23)27(33)34-28(2,3)4/h6-15,20,23H,5,16-19H2,1-4H3
InChIKeyPCJFYMGALLHVHC-UHFFFAOYSA-N
XLogP6.19
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 118961780
5-ethyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 125452272
tert-butyl 4-(4-bromo-3-ethylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 163524055
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-phenylindazole-4-carboxylic acid
CID 24746486
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(1-cyclopropyl-4-formylpyrazol-5-yl)piperidine-1-carboxylate
CID 21097373
tert-butyl 4-(6-chloropyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 163560176
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
tert-butyl 4-[2-[[(E)-N-hydroxy-C-phenylcarbonimidoyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 136600594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate (CID 118961816) is tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate is CCc1c(N=C(c2ccccc2)c2ccccc2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is PCJFYMGALLHVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-5-25-24(30-26(21-12-8-6-9-13-21)22-14-10-7-11-15-22)20-29-32(25)23-16-18-31(19-17-23)27(33)34-28(2,3)4/h6-15,20,23H,5,16-19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 458.61 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(benzhydrylideneamino)-5-ethylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118961816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).