5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C18H17N5O6 — CID 135970115

IUPAC5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN(C(C)=O)C(c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H17N5O6/c1-3-7-21-17(26)15(16(25)19-18(21)27)13-9-14(22(20-13)10(2)24)11-5-4-6-12(8-11)23(28)29/h3-6,8,14,26H,1,7,9H2,2H3,(H,19,25,27)
InChIKeySNRVGNNWRVLBLR-UHFFFAOYSA-N
MW399.36 g/mol
LogP1.03
Rot. Bonds5

About 5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 135970115) has the molecular formula C18H17N5O6 and a molecular weight of 399.36 g/mol. Its IUPAC name is 5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID135970115
Molecular FormulaC18H17N5O6
Molecular Weight399.36 g/mol
Exact Mass399.12
IUPAC Name5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(C2=NN(C(C)=O)C(c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C18H17N5O6/c1-3-7-21-17(26)15(16(25)19-18(21)27)13-9-14(22(20-13)10(2)24)11-5-4-6-12(8-11)23(28)29/h3-6,8,14,26H,1,7,9H2,2H3,(H,19,25,27)
InChIKeySNRVGNNWRVLBLR-UHFFFAOYSA-N
XLogP1.03
TPSA150.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 136804819
1-[(3S)-5-(2,4-dimethylfuran-3-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40819680
1-[(3R)-5-(5-methylfuran-2-yl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 973161
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135969968
1-[(3S)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092953
1-[(3R)-5-(2-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092954
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 135970233
6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 136804814
5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970123

Frequently Asked Questions

What is the IUPAC name of 5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 135970115) is 5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(C2=NN(C(C)=O)C(c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is SNRVGNNWRVLBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O6/c1-3-7-21-17(26)15(16(25)19-18(21)27)13-9-14(22(20-13)10(2)24)11-5-4-6-12(8-11)23(28)29/h3-6,8,14,26H,1,7,9H2,2H3,(H,19,25,27).
What are the key properties of 5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 399.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-acetyl-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 135970115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).