1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione

C17H19N5O5 — CID 135969968

IUPAC1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C2=NNC(c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N5O5/c1-2-3-7-21-16(24)14(15(23)18-17(21)25)13-9-12(19-20-13)10-5-4-6-11(8-10)22(26)27/h4-6,8,12,19,24H,2-3,7,9H2,1H3,(H,18,23,25)
InChIKeyVAOUHFPNHAZACS-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.39
Rot. Bonds6

About 1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione

1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (PubChem CID 135969968) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is 1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
PubChem CID135969968
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Name1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C2=NNC(c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N5O5/c1-2-3-7-21-16(24)14(15(23)18-17(21)25)13-9-12(19-20-13)10-5-4-6-11(8-10)22(26)27/h4-6,8,12,19,24H,2-3,7,9H2,1H3,(H,18,23,25)
InChIKeyVAOUHFPNHAZACS-UHFFFAOYSA-N
XLogP1.39
TPSA142.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.39
H-Bond Donors ≤ 53
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-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione (CID 135969968) is 1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is CCCCn1c(O)c(C2=NNC(c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=O.
What is the InChIKey of 1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
The InChIKey is VAOUHFPNHAZACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-2-3-7-21-16(24)14(15(23)18-17(21)25)13-9-12(19-20-13)10-5-4-6-11(8-10)22(26)27/h4-6,8,12,19,24H,2-3,7,9H2,1H3,(H,18,23,25).
What are the key properties of 1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione?
1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione has a molecular weight of 373.37 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-hydroxy-5-[5-(3-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 135969968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).