1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one

C21H25N3O4 — CID 71724455

IUPAC1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one
SMILESCOc1cc(N)c(C2=NN(C(=O)CCc3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C21H25N3O4/c1-26-17-13-15(22)19(21(28-3)20(17)27-2)16-11-12-24(23-16)18(25)10-9-14-7-5-4-6-8-14/h4-8,13H,9-12,22H2,1-3H3
InChIKeyZDVCPPWZNPDCNV-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.86
Rot. Bonds7

About 1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one

1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one (PubChem CID 71724455) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one
PubChem CID71724455
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one
SMILESCOc1cc(N)c(C2=NN(C(=O)CCc3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C21H25N3O4/c1-26-17-13-15(22)19(21(28-3)20(17)27-2)16-11-12-24(23-16)18(25)10-9-14-7-5-4-6-8-14/h4-8,13H,9-12,22H2,1-3H3
InChIKeyZDVCPPWZNPDCNV-UHFFFAOYSA-N
XLogP2.86
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one (CID 71724455) is 1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one is COc1cc(N)c(C2=NN(C(=O)CCc3ccccc3)CC2)c(OC)c1OC.
What is the InChIKey of 1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one?
The InChIKey is ZDVCPPWZNPDCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-26-17-13-15(22)19(21(28-3)20(17)27-2)16-11-12-24(23-16)18(25)10-9-14-7-5-4-6-8-14/h4-8,13H,9-12,22H2,1-3H3.
What are the key properties of 1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one?
1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one has a molecular weight of 383.45 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-amino-2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 71724455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).