tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole

C27H26N10O6 — CID 158899197

IUPACtert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole
SMILESCn1nc(-c2cn[nH]c2)c2cc([N+](=O)[O-])ccc21.Cn1nc(-c2cnn(C(=O)OC(C)(C)C)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N5O4.C11H9N5O2/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;1-15-10-3-2-8(16(17)18)4-9(10)11(14-15)7-5-12-13-6-7/h5-9H,1-4H3;2-6H,1H3,(H,12,13)
InChIKeyJFFGVYCBTFYDRL-UHFFFAOYSA-N
MW586.57 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole

tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole (PubChem CID 158899197) has the molecular formula C27H26N10O6 and a molecular weight of 586.57 g/mol. Its IUPAC name is tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole.

Molecular Properties

Compound Nametert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole
PubChem CID158899197
Molecular FormulaC27H26N10O6
Molecular Weight586.57 g/mol
Exact Mass586.20
IUPAC Nametert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole
SMILESCn1nc(-c2cn[nH]c2)c2cc([N+](=O)[O-])ccc21.Cn1nc(-c2cnn(C(=O)OC(C)(C)C)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N5O4.C11H9N5O2/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;1-15-10-3-2-8(16(17)18)4-9(10)11(14-15)7-5-12-13-6-7/h5-9H,1-4H3;2-6H,1H3,(H,12,13)
InChIKeyJFFGVYCBTFYDRL-UHFFFAOYSA-N
XLogP5.00
TPSA194.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-nitro-1-trityl-1H-indazol-3-yl)-1H-pyrazole-1-carboxylate
CID 68530714
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
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
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
tert-butyl 5-nitro-3-(1H-pyrrol-2-yl)indazole-1-carboxylate
CID 135543589
1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole
CID 135973387
[3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-5-nitroindazol-1-yl]thallium
CID 145530811
Tert-butyl 4-(5-nitroindazol-1-id-3-yl)pyrazole-1-carboxylate;iridium
CID 145530882
sodium;tert-butyl 4-ethylpiperidine-1-carboxylate;bis(tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate);tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate;deuterio(fluoro)methane;hydride;methane;molecular hydrogen;5-nitro-1H-indazole
CID 157148643
3-fluoro-1-methylindazol-5-amine;3-fluoro-1-methyl-5-nitroindazole;3-fluoro-5-nitro-2H-indazole;5-nitro-1H-indazole
CID 157619127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole?
The IUPAC name of tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole (CID 158899197) is tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole.
What is the SMILES notation for tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole?
The canonical SMILES for tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole is Cn1nc(-c2cn[nH]c2)c2cc([N+](=O)[O-])ccc21.Cn1nc(-c2cnn(C(=O)OC(C)(C)C)c2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole?
The InChIKey is JFFGVYCBTFYDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4.C11H9N5O2/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;1-15-10-3-2-8(16(17)18)4-9(10)11(14-15)7-5-12-13-6-7/h5-9H,1-4H3;2-6H,1H3,(H,12,13).
What are the key properties of tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole?
tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole has a molecular weight of 586.57 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate;1-methyl-5-nitro-3-(1H-pyrazol-4-yl)indazole is sourced from PubChem (CID 158899197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).