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

C18H15Cl2N5O3 — CID 12993706

IUPAC2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl)C(=O)C1CC1
InChIInChI=1S/C18H15Cl2N5O3/c19-14-6-5-11(17(27)12(7-21)16(26)9-1-2-9)15(20)13(14)8-24-18(28)25(23-22-24)10-3-4-10/h5-6,9-10,12H,1-4,8H2
InChIKeyPZOJLDMBVRZEFE-UHFFFAOYSA-N
MW420.26 g/mol
LogP2.43
Rot. Bonds7

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

2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile (PubChem CID 12993706) has the molecular formula C18H15Cl2N5O3 and a molecular weight of 420.26 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile
PubChem CID12993706
Molecular FormulaC18H15Cl2N5O3
Molecular Weight420.26 g/mol
Exact Mass419.06
IUPAC Name2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl)C(=O)C1CC1
InChIInChI=1S/C18H15Cl2N5O3/c19-14-6-5-11(17(27)12(7-21)16(26)9-1-2-9)15(20)13(14)8-24-18(28)25(23-22-24)10-3-4-10/h5-6,9-10,12H,1-4,8H2
InChIKeyPZOJLDMBVRZEFE-UHFFFAOYSA-N
XLogP2.43
TPSA110.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile 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 2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile (CID 12993706) is 2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile is N#CC(C(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile?
The InChIKey is PZOJLDMBVRZEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O3/c19-14-6-5-11(17(27)12(7-21)16(26)9-1-2-9)15(20)13(14)8-24-18(28)25(23-22-24)10-3-4-10/h5-6,9-10,12H,1-4,8H2.
What are the key properties of 2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile?
2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile has a molecular weight of 420.26 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 12993706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).