(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C19H22Cl2N4O3 — CID 86345838

IUPAC(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)NC(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C19H22Cl2N4O3/c1-12(2)22-18(26)17-9-16-10-24(4-3-5-25(16)23-17)19(27)28-11-13-6-14(20)8-15(21)7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,22,26)
InChIKeyQOGBHSQTOQPTIG-UHFFFAOYSA-N
MW425.32 g/mol
LogP3.87
Rot. Bonds4

About (3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 86345838) has the molecular formula C19H22Cl2N4O3 and a molecular weight of 425.32 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID86345838
Molecular FormulaC19H22Cl2N4O3
Molecular Weight425.32 g/mol
Exact Mass424.11
IUPAC Name(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)NC(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C2
InChIInChI=1S/C19H22Cl2N4O3/c1-12(2)22-18(26)17-9-16-10-24(4-3-5-25(16)23-17)19(27)28-11-13-6-14(20)8-15(21)7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,22,26)
InChIKeyQOGBHSQTOQPTIG-UHFFFAOYSA-N
XLogP3.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate 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 (3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 86345838) is (3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(C)NC(=O)c1cc2n(n1)CCCN(C(=O)OCc1cc(Cl)cc(Cl)c1)C2.
What is the InChIKey of (3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is QOGBHSQTOQPTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O3/c1-12(2)22-18(26)17-9-16-10-24(4-3-5-25(16)23-17)19(27)28-11-13-6-14(20)8-15(21)7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,22,26).
What are the key properties of (3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
(3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 425.32 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 86345838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).