[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone

C22H29N3O4 — CID 54162122

IUPAC[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone
SMILESCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OC(C)C
InChIInChI=1S/C22H29N3O4/c1-8-11-24-22(29-14(4)5)18(12-23-24)21(26)17-9-10-19(25(27)28)20(16(17)7)15(6)13(2)3/h9-10,12,14H,8,11H2,1-7H3
InChIKeyOPDMIJRZYCAFPM-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.34
Rot. Bonds8

About [2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone

[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone (PubChem CID 54162122) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is [2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone
PubChem CID54162122
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone
SMILESCCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OC(C)C
InChIInChI=1S/C22H29N3O4/c1-8-11-24-22(29-14(4)5)18(12-23-24)21(26)17-9-10-19(25(27)28)20(16(17)7)15(6)13(2)3/h9-10,12,14H,8,11H2,1-7H3
InChIKeyOPDMIJRZYCAFPM-UHFFFAOYSA-N
XLogP5.34
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone?
The IUPAC name of [2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone (CID 54162122) is [2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone is CCCn1ncc(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)c1OC(C)C.
What is the InChIKey of [2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone?
The InChIKey is OPDMIJRZYCAFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-8-11-24-22(29-14(4)5)18(12-23-24)21(26)17-9-10-19(25(27)28)20(16(17)7)15(6)13(2)3/h9-10,12,14H,8,11H2,1-7H3.
What are the key properties of [2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone?
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone has a molecular weight of 399.49 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrophenyl]-(5-propan-2-yloxy-1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 54162122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).