4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine

C16H19ClN4 — CID 12751420

IUPAC4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine
SMILESCCn1nc(C)c2c1N(C)CCN=C2c1ccccc1Cl
InChIInChI=1S/C16H19ClN4/c1-4-21-16-14(11(2)19-21)15(18-9-10-20(16)3)12-7-5-6-8-13(12)17/h5-8H,4,9-10H2,1-3H3
InChIKeyYELOYZIVALPLHY-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.15
Rot. Bonds2

About 4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine

4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine (PubChem CID 12751420) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine
PubChem CID12751420
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine
SMILESCCn1nc(C)c2c1N(C)CCN=C2c1ccccc1Cl
InChIInChI=1S/C16H19ClN4/c1-4-21-16-14(11(2)19-21)15(18-9-10-20(16)3)12-7-5-6-8-13(12)17/h5-8H,4,9-10H2,1-3H3
InChIKeyYELOYZIVALPLHY-UHFFFAOYSA-N
XLogP3.15
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine?
The IUPAC name of 4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine (CID 12751420) is 4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine.
What is the SMILES notation for 4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine?
The canonical SMILES for 4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine is CCn1nc(C)c2c1N(C)CCN=C2c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine?
The InChIKey is YELOYZIVALPLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-4-21-16-14(11(2)19-21)15(18-9-10-20(16)3)12-7-5-6-8-13(12)17/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine?
4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine has a molecular weight of 302.81 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1-ethyl-3,8-dimethyl-6,7-dihydropyrazolo[5,4-e][1,4]diazepine is sourced from PubChem (CID 12751420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).