4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine

C16H15N5O4 — CID 22539179

IUPAC4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine
SMILESCOc1ccc(Oc2ncnc(-n3nc(C)cc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N5O4/c1-10-8-11(2)20(19-10)15-14(21(22)23)16(18-9-17-15)25-13-6-4-12(24-3)5-7-13/h4-9H,1-3H3
InChIKeyZLTVUYBWCIONCT-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.99
Rot. Bonds5

About 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine

4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine (PubChem CID 22539179) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine
PubChem CID22539179
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine
SMILESCOc1ccc(Oc2ncnc(-n3nc(C)cc3C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H15N5O4/c1-10-8-11(2)20(19-10)15-14(21(22)23)16(18-9-17-15)25-13-6-4-12(24-3)5-7-13/h4-9H,1-3H3
InChIKeyZLTVUYBWCIONCT-UHFFFAOYSA-N
XLogP2.99
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3,5-dimethylpyrazol-1-yl)-6-naphthalen-1-yloxy-5-nitropyrimidine
CID 23480045
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
2-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531643
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
6-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532939
6-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)-5-nitropyrimidin-4-amine
CID 22534887
N-ethyl-6-(4-methoxyphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23477877
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
N-(3,5-dichlorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23483672
6-(3,5-dimethylpyrazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532016
6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
CID 22538924
6-(3,5-dimethylpyrazol-1-yl)-N-ethyl-5-nitro-N-phenylpyrimidin-4-amine
CID 23478372

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine (CID 22539179) is 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine is COc1ccc(Oc2ncnc(-n3nc(C)cc3C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine?
The InChIKey is ZLTVUYBWCIONCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-10-8-11(2)20(19-10)15-14(21(22)23)16(18-9-17-15)25-13-6-4-12(24-3)5-7-13/h4-9H,1-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine has a molecular weight of 341.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methoxyphenoxy)-5-nitropyrimidine is sourced from PubChem (CID 22539179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).