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

C25H29ClN8O6 — CID 155692150

IUPACtert-butyl N-[5-chloro-3-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESC[C@H](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)/t14-/m1/s1
InChIKeyJIWKFXPUZMQNJA-CQSZACIVSA-N
MW573.01 g/mol
LogP3.88
Rot. Bonds8

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

tert-butyl N-[5-chloro-3-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 155692150) has the molecular formula C25H29ClN8O6 and a molecular weight of 573.01 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID155692150
Molecular FormulaC25H29ClN8O6
Molecular Weight573.01 g/mol
Exact Mass572.19
IUPAC Nametert-butyl N-[5-chloro-3-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESC[C@H](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)/t14-/m1/s1
InChIKeyJIWKFXPUZMQNJA-CQSZACIVSA-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-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 155692150) is tert-butyl N-[5-chloro-3-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is C[C@H](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-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is JIWKFXPUZMQNJA-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of tert-butyl N-[5-chloro-3-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]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-[[(2R)-1-[(1-methyl-4-nitroindazol-6-yl)methoxy]propan-2-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 155692150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).