4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine

C20H13ClN8O3 — CID 164517380

IUPAC4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cc(Cl)ccc1-n1cc(COc2ncnc3c2cnn3-c2ccccc2)nn1
InChIInChI=1S/C20H13ClN8O3/c21-13-6-7-17(18(8-13)29(30)31)27-10-14(25-26-27)11-32-20-16-9-24-28(19(16)22-12-23-20)15-4-2-1-3-5-15/h1-10,12H,11H2
InChIKeyOOLRHFVRTNFOHM-UHFFFAOYSA-N
MW448.83 g/mol
LogP3.54
Rot. Bonds6

About 4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine

4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 164517380) has the molecular formula C20H13ClN8O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is 4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID164517380
Molecular FormulaC20H13ClN8O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESO=[N+]([O-])c1cc(Cl)ccc1-n1cc(COc2ncnc3c2cnn3-c2ccccc2)nn1
InChIInChI=1S/C20H13ClN8O3/c21-13-6-7-17(18(8-13)29(30)31)27-10-14(25-26-27)11-32-20-16-9-24-28(19(16)22-12-23-20)15-4-2-1-3-5-15/h1-10,12H,11H2
InChIKeyOOLRHFVRTNFOHM-UHFFFAOYSA-N
XLogP3.54
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

4-[(4-chloro-2-nitrophenoxy)methyl]-1-(2-chlorophenyl)triazole
CID 141447831
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
CID 62400515
4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 133309285
1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine
CID 7205668
4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 167971445
2-[4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]triazol-1-yl]-N-pyridin-3-ylacetamide
CID 163322763
4-(naphthalen-1-ylmethoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 2095018
2-methyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxypropan-2-amine
CID 64538208
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]-trimethylsilane
CID 162758143
7-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 4803915
7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline
CID 166450205
4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxymethyl]benzonitrile
CID 2478656

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine (CID 164517380) is 4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine is O=[N+]([O-])c1cc(Cl)ccc1-n1cc(COc2ncnc3c2cnn3-c2ccccc2)nn1.
What is the InChIKey of 4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is OOLRHFVRTNFOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN8O3/c21-13-6-7-17(18(8-13)29(30)31)27-10-14(25-26-27)11-32-20-16-9-24-28(19(16)22-12-23-20)15-4-2-1-3-5-15/h1-10,12H,11H2.
What are the key properties of 4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine?
4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 448.83 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 164517380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).