N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide

C22H29ClN6O4 — CID 15539168

IUPACN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide
SMILESCC(C)(C)c1[nH]n2c(C(C)(C)C(C)(C)NC(=O)COc3ccccc3[N+](=O)[O-])nnc2c1Cl
InChIInChI=1S/C22H29ClN6O4/c1-20(2,3)17-16(23)18-25-26-19(28(18)27-17)21(4,5)22(6,7)24-15(30)12-33-14-11-9-8-10-13(14)29(31)32/h8-11,27H,12H2,1-7H3,(H,24,30)
InChIKeyHEOQDSPHTSBQFL-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.17
Rot. Bonds7

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide (PubChem CID 15539168) has the molecular formula C22H29ClN6O4 and a molecular weight of 476.97 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide
PubChem CID15539168
Molecular FormulaC22H29ClN6O4
Molecular Weight476.97 g/mol
Exact Mass476.19
IUPAC NameN-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide
SMILESCC(C)(C)c1[nH]n2c(C(C)(C)C(C)(C)NC(=O)COc3ccccc3[N+](=O)[O-])nnc2c1Cl
InChIInChI=1S/C22H29ClN6O4/c1-20(2,3)17-16(23)18-25-26-19(28(18)27-17)21(4,5)22(6,7)24-15(30)12-33-14-11-9-8-10-13(14)29(31)32/h8-11,27H,12H2,1-7H3,(H,24,30)
InChIKeyHEOQDSPHTSBQFL-UHFFFAOYSA-N
XLogP4.17
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide (CID 15539168) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide is CC(C)(C)c1[nH]n2c(C(C)(C)C(C)(C)NC(=O)COc3ccccc3[N+](=O)[O-])nnc2c1Cl.
What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is HEOQDSPHTSBQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O4/c1-20(2,3)17-16(23)18-25-26-19(28(18)27-17)21(4,5)22(6,7)24-15(30)12-33-14-11-9-8-10-13(14)29(31)32/h8-11,27H,12H2,1-7H3,(H,24,30).
What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide?
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 476.97 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 15539168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).