7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine

C25H21ClN4 — CID 135772464

IUPAC7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine
SMILESCc1nn(-c2ccccc2)c2c1N=C(c1ccccc1)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C25H21ClN4/c1-17-24-25(30(29-17)21-10-6-3-7-11-21)28-23(19-12-14-20(26)15-13-19)16-22(27-24)18-8-4-2-5-9-18/h2-15,23,28H,16H2,1H3
InChIKeyVEQYZLZTEQQIHZ-UHFFFAOYSA-N
MW412.92 g/mol
LogP6.51
Rot. Bonds3

About 7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine

7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine (PubChem CID 135772464) has the molecular formula C25H21ClN4 and a molecular weight of 412.92 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine
PubChem CID135772464
Molecular FormulaC25H21ClN4
Molecular Weight412.92 g/mol
Exact Mass412.15
IUPAC Name7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine
SMILESCc1nn(-c2ccccc2)c2c1N=C(c1ccccc1)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C25H21ClN4/c1-17-24-25(30(29-17)21-10-6-3-7-11-21)28-23(19-12-14-20(26)15-13-19)16-22(27-24)18-8-4-2-5-9-18/h2-15,23,28H,16H2,1H3
InChIKeyVEQYZLZTEQQIHZ-UHFFFAOYSA-N
XLogP6.51
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine?
The IUPAC name of 7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine (CID 135772464) is 7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine.
What is the SMILES notation for 7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine?
The canonical SMILES for 7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine is Cc1nn(-c2ccccc2)c2c1N=C(c1ccccc1)CC(c1ccc(Cl)cc1)N2.
What is the InChIKey of 7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine?
The InChIKey is VEQYZLZTEQQIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4/c1-17-24-25(30(29-17)21-10-6-3-7-11-21)28-23(19-12-14-20(26)15-13-19)16-22(27-24)18-8-4-2-5-9-18/h2-15,23,28H,16H2,1H3.
What are the key properties of 7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine?
7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine has a molecular weight of 412.92 g/mol, XLogP of 6.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine is sourced from PubChem (CID 135772464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).