4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine

C18H12ClN5O3 — CID 133309285

IUPAC4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1Oc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H12ClN5O3/c1-11-7-14(19)15(24(25)26)8-16(11)27-18-13-9-22-23(17(13)20-10-21-18)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyJJGGUCSPHLSMMA-UHFFFAOYSA-N
MW381.78 g/mol
LogP4.48
Rot. Bonds4

About 4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine

4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine (PubChem CID 133309285) has the molecular formula C18H12ClN5O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is 4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
PubChem CID133309285
Molecular FormulaC18H12ClN5O3
Molecular Weight381.78 g/mol
Exact Mass381.06
IUPAC Name4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1Oc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H12ClN5O3/c1-11-7-14(19)15(24(25)26)8-16(11)27-18-13-9-22-23(17(13)20-10-21-18)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyJJGGUCSPHLSMMA-UHFFFAOYSA-N
XLogP4.48
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 54.48
H-Bond Donors ≤ 50
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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Related Compounds

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
4-[[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methoxy]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 164517380
1-phenyl-4-(4-propan-2-ylphenoxy)pyrazolo[5,4-d]pyrimidine
CID 8539191
4-(4-methylphenoxy)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539532
4-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidine
CID 8540129
4,5-dimethoxy-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-2-nitrobenzamide
CID 41241984
1-(5-chloro-2-methylphenyl)-4-(2,4-dichlorophenoxy)pyrazolo[5,4-d]pyrimidine
CID 8540874
2-methyl-1-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxypropan-2-amine
CID 64538208
4-(2-methoxy-4-methylphenoxy)-1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539459
4-(4-fluorophenoxy)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539514
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]ethanone
CID 7205666

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine (CID 133309285) is 4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine is Cc1cc(Cl)c([N+](=O)[O-])cc1Oc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of 4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine?
The InChIKey is JJGGUCSPHLSMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O3/c1-11-7-14(19)15(24(25)26)8-16(11)27-18-13-9-22-23(17(13)20-10-21-18)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine?
4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine has a molecular weight of 381.78 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methyl-5-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 133309285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).