(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole

C21H31N5O3 — CID 142618531

IUPAC(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cc(-c2ccccc2)n[nH]1.NN/C(C(=O)O)=C(\N)OC1CCCCC1
InChIInChI=1S/C12H14N2.C9H17N3O3/c1-9(2)11-8-12(14-13-11)10-6-4-3-5-7-10;10-8(7(12-11)9(13)14)15-6-4-2-1-3-5-6/h3-9H,1-2H3,(H,13,14);6,12H,1-5,10-11H2,(H,13,14)/b;8-7+
InChIKeyZBJVRXSSTJIIDW-ILHSMLOTSA-N
MW401.51 g/mol
LogP3.21
Rot. Bonds6

About (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole

(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole (PubChem CID 142618531) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole
PubChem CID142618531
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1cc(-c2ccccc2)n[nH]1.NN/C(C(=O)O)=C(\N)OC1CCCCC1
InChIInChI=1S/C12H14N2.C9H17N3O3/c1-9(2)11-8-12(14-13-11)10-6-4-3-5-7-10;10-8(7(12-11)9(13)14)15-6-4-2-1-3-5-6/h3-9H,1-2H3,(H,13,14);6,12H,1-5,10-11H2,(H,13,14)/b;8-7+
InChIKeyZBJVRXSSTJIIDW-ILHSMLOTSA-N
XLogP3.21
TPSA139.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-phenyl-1H-pyrazol-5-yl)propanoic acid
CID 105469690
(E)-3-amino-2-hydrazinyl-3-spiro[2.5]octan-6-yloxyprop-2-enoic acid
CID 142618300
cyclohexyl 2-(4-phenylphenoxy)propanoate
CID 23961617
N-[(1R,2R)-2-methylcyclohexyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 8889054
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]thiophen-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 155563610
3-(5-propan-2-yl-1H-pyrazol-3-yl)phenol
CID 118099844
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
(3-ethoxypiperidin-1-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 47911164
1-(2-amino-2-oxoethyl)-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-4-carboxamide
CID 70719081
N-(5-propan-2-yl-1H-pyrazol-3-yl)cyclooctanecarboxamide
CID 115663305
cyclohexyl N-[2-(4-phenylphenyl)propyl]carbamate
CID 59093478
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole?
The IUPAC name of (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole (CID 142618531) is (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole.
What is the SMILES notation for (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole?
The canonical SMILES for (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole is CC(C)c1cc(-c2ccccc2)n[nH]1.NN/C(C(=O)O)=C(\N)OC1CCCCC1.
What is the InChIKey of (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole?
The InChIKey is ZBJVRXSSTJIIDW-ILHSMLOTSA-N. The full InChI is InChI=1S/C12H14N2.C9H17N3O3/c1-9(2)11-8-12(14-13-11)10-6-4-3-5-7-10;10-8(7(12-11)9(13)14)15-6-4-2-1-3-5-6/h3-9H,1-2H3,(H,13,14);6,12H,1-5,10-11H2,(H,13,14)/b;8-7+.
What are the key properties of (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole?
(E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole has a molecular weight of 401.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-cyclohexyloxy-2-hydrazinylprop-2-enoic acid;3-phenyl-5-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 142618531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).