[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate

C20H23N3O5 — CID 54308367

IUPAC[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate
SMILESCCC(=O)Oc1c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)cnn1C
InChIInChI=1S/C20H23N3O5/c1-7-17(24)28-20-15(10-21-22(20)6)19(25)14-8-9-16(23(26)27)18(13(14)5)12(4)11(2)3/h8-10H,7H2,1-6H3
InChIKeySJDCREAGECGVMB-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.00
Rot. Bonds6

About [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate

[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate (PubChem CID 54308367) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate.

Molecular Properties

Compound Name[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate
PubChem CID54308367
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate
SMILESCCC(=O)Oc1c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)cnn1C
InChIInChI=1S/C20H23N3O5/c1-7-17(24)28-20-15(10-21-22(20)6)19(25)14-8-9-16(23(26)27)18(13(14)5)12(4)11(2)3/h8-10H,7H2,1-6H3
InChIKeySJDCREAGECGVMB-UHFFFAOYSA-N
XLogP4.00
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate?
The IUPAC name of [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate (CID 54308367) is [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate.
What is the SMILES notation for [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate?
The canonical SMILES for [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate is CCC(=O)Oc1c(C(=O)c2ccc([N+](=O)[O-])c(C(C)=C(C)C)c2C)cnn1C.
What is the InChIKey of [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate?
The InChIKey is SJDCREAGECGVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-7-17(24)28-20-15(10-21-22(20)6)19(25)14-8-9-16(23(26)27)18(13(14)5)12(4)11(2)3/h8-10H,7H2,1-6H3.
What are the key properties of [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate?
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate has a molecular weight of 385.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate is sourced from PubChem (CID 54308367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).