tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine

C27H31N5O4 — CID 162528786

IUPACtert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine
SMILESC=C(C=O)CN1Cc2c(-c3cccc(-c4cnn(C(=O)OC(C)(C)C)c4)c3)ccc(N)c2C1=O.CN
InChIInChI=1S/C26H26N4O4.CH5N/c1-16(15-31)12-29-14-21-20(8-9-22(27)23(21)24(29)32)18-7-5-6-17(10-18)19-11-28-30(13-19)25(33)34-26(2,3)4;1-2/h5-11,13,15H,1,12,14,27H2,2-4H3;2H2,1H3
InChIKeyQTXOXQIHZHWWMV-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine

tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine (PubChem CID 162528786) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine.

Molecular Properties

Compound Nametert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine
PubChem CID162528786
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Nametert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine
SMILESC=C(C=O)CN1Cc2c(-c3cccc(-c4cnn(C(=O)OC(C)(C)C)c4)c3)ccc(N)c2C1=O.CN
InChIInChI=1S/C26H26N4O4.CH5N/c1-16(15-31)12-29-14-21-20(8-9-22(27)23(21)24(29)32)18-7-5-6-17(10-18)19-11-28-30(13-19)25(33)34-26(2,3)4;1-2/h5-11,13,15H,1,12,14,27H2,2-4H3;2H2,1H3
InChIKeyQTXOXQIHZHWWMV-UHFFFAOYSA-N
XLogP3.87
TPSA133.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
CID 175653988
2-[[4-amino-7-(3-cyclobutyl-2H-indazol-5-yl)-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine
CID 162528679
tert-butyl 5-[6-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-pyridin-3-ylindazole-1-carboxylate
CID 166914164
(E)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]but-2-enenitrile
CID 162529123
6-[7-amino-2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-1-methylindazole-4-carboxamide
CID 162528596
tert-butyl 6-[2-(2-cyanoprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
CID 162529314
7-amino-4-(1-methylindazol-6-yl)-2-[(E)-3-phenylprop-2-enyl]-3H-isoindol-1-one
CID 162528778
tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate
CID 90178249
(Z)-2-[[4-amino-7-(4-amino-3,5-dichlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile
CID 162528655
(Z)-2-[[4-amino-7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)prop-2-enenitrile
CID 162529051
6-[7-amino-2-(2-carbamoylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]-N-(3-cyanophenyl)-1-methylindazole-4-carboxamide
CID 162528785
2-[[5-amino-7-[4-methyl-3-(1-pyridin-3-ylethenyl)phenyl]-3-oxo-1H-isoindol-2-yl]methyl]prop-2-enal;methanamine
CID 162528744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine?
The IUPAC name of tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine (CID 162528786) is tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine.
What is the SMILES notation for tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine?
The canonical SMILES for tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine is C=C(C=O)CN1Cc2c(-c3cccc(-c4cnn(C(=O)OC(C)(C)C)c4)c3)ccc(N)c2C1=O.CN.
What is the InChIKey of tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine?
The InChIKey is QTXOXQIHZHWWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4.CH5N/c1-16(15-31)12-29-14-21-20(8-9-22(27)23(21)24(29)32)18-7-5-6-17(10-18)19-11-28-30(13-19)25(33)34-26(2,3)4;1-2/h5-11,13,15H,1,12,14,27H2,2-4H3;2H2,1H3.
What are the key properties of tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine?
tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine has a molecular weight of 489.58 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[7-amino-2-(2-formylprop-2-enyl)-1-oxo-3H-isoindol-4-yl]phenyl]pyrazole-1-carboxylate;methanamine is sourced from PubChem (CID 162528786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).