tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate

C32H36N10O6 — CID 91545154

IUPACtert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate
SMILESCn1nc(-c2cnn(C(=O)OC(C)(C)C)c2)c2cc(N)ccc21.Cn1nc(-c2cnn(C(=O)OC(C)(C)C)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N5O4.C16H19N5O2/c1-16(2,3)25-15(22)20-9-10(8-17-20)14-12-7-11(21(23)24)5-6-13(12)19(4)18-14;1-16(2,3)23-15(22)21-9-10(8-18-21)14-12-7-11(17)5-6-13(12)20(4)19-14/h5-9H,1-4H3;5-9H,17H2,1-4H3
InChIKeyOPXCHDQLLRMKIH-UHFFFAOYSA-N
MW656.70 g/mol
LogP5.93
Rot. Bonds3

About tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate

tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate (PubChem CID 91545154) has the molecular formula C32H36N10O6 and a molecular weight of 656.70 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate
PubChem CID91545154
Molecular FormulaC32H36N10O6
Molecular Weight656.70 g/mol
Exact Mass656.28
IUPAC Nametert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate
SMILESCn1nc(-c2cnn(C(=O)OC(C)(C)C)c2)c2cc(N)ccc21.Cn1nc(-c2cnn(C(=O)OC(C)(C)C)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N5O4.C16H19N5O2/c1-16(2,3)25-15(22)20-9-10(8-17-20)14-12-7-11(21(23)24)5-6-13(12)19(4)18-14;1-16(2,3)23-15(22)21-9-10(8-18-21)14-12-7-11(17)5-6-13(12)20(4)19-14/h5-9H,1-4H3;5-9H,17H2,1-4H3
InChIKeyOPXCHDQLLRMKIH-UHFFFAOYSA-N
XLogP5.93
TPSA193.04 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate
CID 57685656
Tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate
CID 57685751
tert-butyl 4-(5-amino-1-trityl-1H-indazol-3-yl)-1H-pyrazole-1-carboxylate
CID 68527157
Tert-butyl 4-(5-amino-1-methylindazol-3-yl)-3-tritylpyrazole-1-carboxylate
CID 68528436
tert-butyl 4-(5-nitro-1-trityl-1H-indazol-3-yl)-1H-pyrazole-1-carboxylate
CID 68530714
Methyl 4-aminoindazole-1-carboxylate;methyl 4-nitroindazole-1-carboxylate
CID 69652189
Tert-butyl 6-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]indazole-1-carboxylate;tert-butyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-nitroindazole-1-carboxylate
CID 69833448
Tert-butyl (2-(5-nitro-1H-indazol-1-yl)ethyl)carbamate
CID 118252846
tert-butyl 2-(5-nitro-2H-indazol-2-yl)ethylcarbamate
CID 118252994
Tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate
CID 130230097
tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate
CID 135543589
Ethane;5-nitro-1-propylindazole;1-propylindazol-5-amine
CID 144305973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate (CID 91545154) is tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate is Cn1nc(-c2cnn(C(=O)OC(C)(C)C)c2)c2cc(N)ccc21.Cn1nc(-c2cnn(C(=O)OC(C)(C)C)c2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate?
The InChIKey is OPXCHDQLLRMKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4.C16H19N5O2/c1-16(2,3)25-15(22)20-9-10(8-17-20)14-12-7-11(21(23)24)5-6-13(12)19(4)18-14;1-16(2,3)23-15(22)21-9-10(8-18-21)14-12-7-11(17)5-6-13(12)20(4)19-14/h5-9H,1-4H3;5-9H,17H2,1-4H3.
What are the key properties of tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate?
tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate has a molecular weight of 656.70 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-1-methylindazol-3-yl)pyrazole-1-carboxylate;tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 91545154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).