1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione

C10H11N5O4 — CID 55240542

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCCn1cc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)cn1
InChIInChI=1S/C10H11N5O4/c1-2-14-5-7(3-11-14)4-13-6-8(15(18)19)9(16)12-10(13)17/h3,5-6H,2,4H2,1H3,(H,12,16,17)
InChIKeyXULSCLNIUODANK-UHFFFAOYSA-N
MW265.23 g/mol
LogP-0.29
Rot. Bonds4

About 1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione

1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 55240542) has the molecular formula C10H11N5O4 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
PubChem CID55240542
Molecular FormulaC10H11N5O4
Molecular Weight265.23 g/mol
Exact Mass265.08
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESCCn1cc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)cn1
InChIInChI=1S/C10H11N5O4/c1-2-14-5-7(3-11-14)4-13-6-8(15(18)19)9(16)12-10(13)17/h3,5-6H,2,4H2,1H3,(H,12,16,17)
InChIKeyXULSCLNIUODANK-UHFFFAOYSA-N
XLogP-0.29
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-0.29
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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Related Compounds

1-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810824
1-[(3,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 24757187
1-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810817
1-(2-ethylbutyl)-5-nitropyrimidine-2,4-dione
CID 82925345
1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole
CID 114936188
1-[(3-chlorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811437
1-[(3-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810003
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 79765110
1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-5-nitropyrimidine-2,4-dione
CID 56790255
1-(3-chloroprop-2-enyl)-5-nitropyrimidine-2,4-dione
CID 78951342
1-[2-(methylamino)ethyl]-5-nitropyrimidine-2,4-dione
CID 63799081
1-(2,2-dimethoxyethyl)-5-nitropyrimidine-2,4-dione
CID 66223217

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione (CID 55240542) is 1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione is CCn1cc(Cn2cc([N+](=O)[O-])c(=O)[nH]c2=O)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is XULSCLNIUODANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4/c1-2-14-5-7(3-11-14)4-13-6-8(15(18)19)9(16)12-10(13)17/h3,5-6H,2,4H2,1H3,(H,12,16,17).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione?
1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 265.23 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 55240542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).