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Tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C25H29ClN8O6 — CID 155103118

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCC(COCc1cc([N+](=O)[O-])c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C25H29ClN8O6/c1-14(12-39-13-15-7-18-16(10-27-32(18)6)19(8-15)34(37)38)29-23(35)17-11-28-33-21(9-20(26)30-22(17)33)31(5)24(36)40-25(2,3)4/h7-11,14H,12-13H2,1-6H3,(H,29,35)
InChIKeyJIWKFXPUZMQNJA-UHFFFAOYSA-N
MW573.01 g/mol
LogP3.88
Rot. Bonds8

About Tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

Tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 155103118) has the molecular formula C25H29ClN8O6 and a molecular weight of 573.01 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound NameTert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID155103118
Molecular FormulaC25H29ClN8O6
Molecular Weight573.01 g/mol
Exact Mass572.19
IUPAC Nametert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCC(COCc1cc([N+](=O)[O-])c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C25H29ClN8O6/c1-14(12-39-13-15-7-18-16(10-27-32(18)6)19(8-15)34(37)38)29-23(35)17-11-28-33-21(9-20(26)30-22(17)33)31(5)24(36)40-25(2,3)4/h7-11,14H,12-13H2,1-6H3,(H,29,35)
InChIKeyJIWKFXPUZMQNJA-UHFFFAOYSA-N
XLogP3.88
TPSA159.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.01
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of Tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 155103118) is tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for Tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for Tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CC(COCc1cc([N+](=O)[O-])c2cnn(C)c2c1)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.
What is the InChIKey of Tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is JIWKFXPUZMQNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O6/c1-14(12-39-13-15-7-18-16(10-27-32(18)6)19(8-15)34(37)38)29-23(35)17-11-28-33-21(9-20(26)30-22(17)33)31(5)24(36)40-25(2,3)4/h7-11,14H,12-13H2,1-6H3,(H,29,35).
What are the key properties of Tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
Tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 573.01 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[5-chloro-3-[1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 155103118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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