1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione

C17H16Cl2N4O3 — CID 12993708

IUPAC1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl
InChIInChI=1S/C17H16Cl2N4O3/c18-13-6-5-11(15(25)7-14(24)9-1-2-9)16(19)12(13)8-22-17(26)23(21-20-22)10-3-4-10/h5-6,9-10H,1-4,7-8H2
InChIKeyIXTKEQYAKKDEFR-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.68
Rot. Bonds7

About 1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione

1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione (PubChem CID 12993708) has the molecular formula C17H16Cl2N4O3 and a molecular weight of 395.25 g/mol. Its IUPAC name is 1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione
PubChem CID12993708
Molecular FormulaC17H16Cl2N4O3
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Name1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl
InChIInChI=1S/C17H16Cl2N4O3/c18-13-6-5-11(15(25)7-14(24)9-1-2-9)16(19)12(13)8-22-17(26)23(21-20-22)10-3-4-10/h5-6,9-10H,1-4,7-8H2
InChIKeyIXTKEQYAKKDEFR-UHFFFAOYSA-N
XLogP2.68
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione 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-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione (CID 12993708) is 1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione is O=C(CC(=O)C1CC1)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl.
What is the InChIKey of 1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione?
The InChIKey is IXTKEQYAKKDEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3/c18-13-6-5-11(15(25)7-14(24)9-1-2-9)16(19)12(13)8-22-17(26)23(21-20-22)10-3-4-10/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione?
1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione has a molecular weight of 395.25 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]propane-1,3-dione is sourced from PubChem (CID 12993708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).