1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione

C15H19N5O4 — CID 87724959

IUPAC1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione
SMILESCCCn1c(=O)c([N+](=O)[O-])c(/C=C/c2cnn(C)c2)n(CC)c1=O
InChIInChI=1S/C15H19N5O4/c1-4-8-19-14(21)13(20(23)24)12(18(5-2)15(19)22)7-6-11-9-16-17(3)10-11/h6-7,9-10H,4-5,8H2,1-3H3/b7-6+
InChIKeyNSSHFHAEFPHECX-VOTSOKGWSA-N
MW333.35 g/mol
LogP1.25
Rot. Bonds6

About 1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione

1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione (PubChem CID 87724959) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione
PubChem CID87724959
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Name1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione
SMILESCCCn1c(=O)c([N+](=O)[O-])c(/C=C/c2cnn(C)c2)n(CC)c1=O
InChIInChI=1S/C15H19N5O4/c1-4-8-19-14(21)13(20(23)24)12(18(5-2)15(19)22)7-6-11-9-16-17(3)10-11/h6-7,9-10H,4-5,8H2,1-3H3/b7-6+
InChIKeyNSSHFHAEFPHECX-VOTSOKGWSA-N
XLogP1.25
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.25
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione?
The IUPAC name of 1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione (CID 87724959) is 1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione.
What is the SMILES notation for 1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione?
The canonical SMILES for 1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione is CCCn1c(=O)c([N+](=O)[O-])c(/C=C/c2cnn(C)c2)n(CC)c1=O.
What is the InChIKey of 1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione?
The InChIKey is NSSHFHAEFPHECX-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-4-8-19-14(21)13(20(23)24)12(18(5-2)15(19)22)7-6-11-9-16-17(3)10-11/h6-7,9-10H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of 1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione?
1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione has a molecular weight of 333.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-propylpyrimidine-2,4-dione is sourced from PubChem (CID 87724959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).