1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione

C23H23N5O4 — CID 91357439

IUPAC1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
SMILESO=c1c([N+](=O)[O-])c(C=Cc2cnn(-c3ccccc3)c2)n(C2CCC2)c(=O)n1C1CCC1
InChIInChI=1S/C23H23N5O4/c29-22-21(28(31)32)20(13-12-16-14-24-25(15-16)17-6-2-1-3-7-17)26(18-8-4-9-18)23(30)27(22)19-10-5-11-19/h1-3,6-7,12-15,18-19H,4-5,8-11H2
InChIKeyAMGRBMWHULIBIQ-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.72
Rot. Bonds6

About 1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione

1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione (PubChem CID 91357439) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
PubChem CID91357439
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
SMILESO=c1c([N+](=O)[O-])c(C=Cc2cnn(-c3ccccc3)c2)n(C2CCC2)c(=O)n1C1CCC1
InChIInChI=1S/C23H23N5O4/c29-22-21(28(31)32)20(13-12-16-14-24-25(15-16)17-6-2-1-3-7-17)26(18-8-4-9-18)23(30)27(22)19-10-5-11-19/h1-3,6-7,12-15,18-19H,4-5,8-11H2
InChIKeyAMGRBMWHULIBIQ-UHFFFAOYSA-N
XLogP3.72
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.72
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

3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 91518337
3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 91555825
3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 173145712
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 87729364
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 173146752
3-[fluoro(phenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-nitro-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 87725576
6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
CID 90808576
4-nitro-1-phenylpyrazole
CID 2755894
N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111460494
(E)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 22631090
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893

Frequently Asked Questions

What is the IUPAC name of 1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione (CID 91357439) is 1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione is O=c1c([N+](=O)[O-])c(C=Cc2cnn(-c3ccccc3)c2)n(C2CCC2)c(=O)n1C1CCC1.
What is the InChIKey of 1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?
The InChIKey is AMGRBMWHULIBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c29-22-21(28(31)32)20(13-12-16-14-24-25(15-16)17-6-2-1-3-7-17)26(18-8-4-9-18)23(30)27(22)19-10-5-11-19/h1-3,6-7,12-15,18-19H,4-5,8-11H2.
What are the key properties of 1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione?
1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione has a molecular weight of 433.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 91357439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).