1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione

C16H15N5O4 — CID 56790255

IUPAC1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione
SMILESCc1cc(C)n(-c2ccc(Cn3cc([N+](=O)[O-])c(=O)[nH]c3=O)cc2)n1
InChIInChI=1S/C16H15N5O4/c1-10-7-11(2)20(18-10)13-5-3-12(4-6-13)8-19-9-14(21(24)25)15(22)17-16(19)23/h3-7,9H,8H2,1-2H3,(H,17,22,23)
InChIKeyIDABJQJVRXEGCG-UHFFFAOYSA-N
MW341.33 g/mol
LogP1.30
Rot. Bonds4

About 1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione

1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 56790255) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione
PubChem CID56790255
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione
SMILESCc1cc(C)n(-c2ccc(Cn3cc([N+](=O)[O-])c(=O)[nH]c3=O)cc2)n1
InChIInChI=1S/C16H15N5O4/c1-10-7-11(2)20(18-10)13-5-3-12(4-6-13)8-19-9-14(21(24)25)15(22)17-16(19)23/h3-7,9H,8H2,1-2H3,(H,17,22,23)
InChIKeyIDABJQJVRXEGCG-UHFFFAOYSA-N
XLogP1.30
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione (CID 56790255) is 1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione is Cc1cc(C)n(-c2ccc(Cn3cc([N+](=O)[O-])c(=O)[nH]c3=O)cc2)n1.
What is the InChIKey of 1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is IDABJQJVRXEGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-10-7-11(2)20(18-10)13-5-3-12(4-6-13)8-19-9-14(21(24)25)15(22)17-16(19)23/h3-7,9H,8H2,1-2H3,(H,17,22,23).
What are the key properties of 1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione?
1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 341.33 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 56790255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).