butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate

C17H21N3O5 — CID 71295605

IUPACbutyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
SMILESCCCCOC(=O)c1cc(C(C)C)nn1-c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O5/c1-4-5-8-25-17(22)15-10-13(11(2)3)18-19(15)12-6-7-16(21)14(9-12)20(23)24/h6-7,9-11,21H,4-5,8H2,1-3H3
InChIKeyHGNVMENDPWPQKS-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.57
Rot. Bonds7

About butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate

butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate (PubChem CID 71295605) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
PubChem CID71295605
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namebutyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
SMILESCCCCOC(=O)c1cc(C(C)C)nn1-c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O5/c1-4-5-8-25-17(22)15-10-13(11(2)3)18-19(15)12-6-7-16(21)14(9-12)20(23)24/h6-7,9-11,21H,4-5,8H2,1-3H3
InChIKeyHGNVMENDPWPQKS-UHFFFAOYSA-N
XLogP3.57
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate (CID 71295605) is butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate is CCCCOC(=O)c1cc(C(C)C)nn1-c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is HGNVMENDPWPQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-4-5-8-25-17(22)15-10-13(11(2)3)18-19(15)12-6-7-16(21)14(9-12)20(23)24/h6-7,9-11,21H,4-5,8H2,1-3H3.
What are the key properties of butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate?
butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(4-hydroxy-3-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 71295605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).