(5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone

C18H15N3O3 — CID 712995

IUPAC(5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone
SMILESCc1nn(C(=O)c2ccc3c(c2)OCO3)c(N)c1-c1ccccc1
InChIInChI=1S/C18H15N3O3/c1-11-16(12-5-3-2-4-6-12)17(19)21(20-11)18(22)13-7-8-14-15(9-13)24-10-23-14/h2-9H,10,19H2,1H3
InChIKeyGQPVTWCMBUBMTE-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.86
Rot. Bonds2

About (5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone

(5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone (PubChem CID 712995) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is (5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name(5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone
PubChem CID712995
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name(5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone
SMILESCc1nn(C(=O)c2ccc3c(c2)OCO3)c(N)c1-c1ccccc1
InChIInChI=1S/C18H15N3O3/c1-11-16(12-5-3-2-4-6-12)17(19)21(20-11)18(22)13-7-8-14-15(9-13)24-10-23-14/h2-9H,10,19H2,1H3
InChIKeyGQPVTWCMBUBMTE-UHFFFAOYSA-N
XLogP2.86
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone 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 (5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of (5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone (CID 712995) is (5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for (5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for (5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone is Cc1nn(C(=O)c2ccc3c(c2)OCO3)c(N)c1-c1ccccc1.
What is the InChIKey of (5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is GQPVTWCMBUBMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-11-16(12-5-3-2-4-6-12)17(19)21(20-11)18(22)13-7-8-14-15(9-13)24-10-23-14/h2-9H,10,19H2,1H3.
What are the key properties of (5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone?
(5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 321.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-methyl-4-phenylpyrazol-1-yl)-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 712995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).