tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate

C28H32N6O6 — CID 158822034

IUPACtert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(N)cc2)cn1.CC(C)(C)OC(=O)n1cc(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H15N3O4.C14H17N3O2/c1-14(2,3)21-13(18)16-9-11(8-15-16)10-4-6-12(7-5-10)17(19)20;1-14(2,3)19-13(18)17-9-11(8-16-17)10-4-6-12(15)7-5-10/h4-9H,1-3H3;4-9H,15H2,1-3H3
InChIKeyIVZKYHPFNMHJNU-UHFFFAOYSA-N
MW548.60 g/mol
LogP6.16
Rot. Bonds3

About tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate

tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate (PubChem CID 158822034) has the molecular formula C28H32N6O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate
PubChem CID158822034
Molecular FormulaC28H32N6O6
Molecular Weight548.60 g/mol
Exact Mass548.24
IUPAC Nametert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(N)cc2)cn1.CC(C)(C)OC(=O)n1cc(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H15N3O4.C14H17N3O2/c1-14(2,3)21-13(18)16-9-11(8-15-16)10-4-6-12(7-5-10)17(19)20;1-14(2,3)19-13(18)17-9-11(8-16-17)10-4-6-12(15)7-5-10/h4-9H,1-3H3;4-9H,15H2,1-3H3
InChIKeyIVZKYHPFNMHJNU-UHFFFAOYSA-N
XLogP6.16
TPSA157.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.60
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[4-(2-fluoro-4-nitrophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 149405305
4-(4-Amino-3-fluorophenyl)-1H-pyrazole-1-carboxylic acid 1,1-dimethylethyl ester
CID 156562805
tert-butyl N-[[3-(2-fluoro-3-nitrophenyl)-1-methylpyrazol-4-yl]methyl]-N-methylcarbamate
CID 170047728
N-[[(5S)-3-[3-fluoro-4-[(3S)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 174618020
N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 174618057
N-[[(5S)-3-[3-fluoro-4-[3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 174631957
4-(3-Fluoro-4-nitrophenyl)-1H-pyrazole-1-carboxylic acid 1,1-dimethylethyl ester
CID 170985344
tert-Butyl (2-(4-(5-fluoro-2-nitrophenyl)-1H-pyrazol-1-yl)ethyl)carbamate
CID 171116004
tert-Butyl 4-(4-(5-fluoro-2-nitrophenyl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 171116011
tert-Butyl (3-(4-(5-fluoro-2-nitrophenyl)-1H-pyrazol-1-yl)propyl)carbamate
CID 171116012
Tert-butyl 5-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]-4-nitroindazole-1-carboxylate
CID 23134413
Tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate
CID 23134426

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate (CID 158822034) is tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(N)cc2)cn1.CC(C)(C)OC(=O)n1cc(-c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate?
The InChIKey is IVZKYHPFNMHJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4.C14H17N3O2/c1-14(2,3)21-13(18)16-9-11(8-15-16)10-4-6-12(7-5-10)17(19)20;1-14(2,3)19-13(18)17-9-11(8-16-17)10-4-6-12(15)7-5-10/h4-9H,1-3H3;4-9H,15H2,1-3H3.
What are the key properties of tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate?
tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate has a molecular weight of 548.60 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminophenyl)pyrazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)pyrazole-1-carboxylate is sourced from PubChem (CID 158822034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).