1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane

C21H30N4 — CID 70787530

IUPAC1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESCCn1cc(CN2CCCN(C3Cc4ccccc4C3)CC2)c(C)n1
InChIInChI=1S/C21H30N4/c1-3-25-16-20(17(2)22-25)15-23-9-6-10-24(12-11-23)21-13-18-7-4-5-8-19(18)14-21/h4-5,7-8,16,21H,3,6,9-15H2,1-2H3
InChIKeyGBOCWHXRLBASKM-UHFFFAOYSA-N
MW338.50 g/mol
LogP2.89
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane

1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane (PubChem CID 70787530) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane
PubChem CID70787530
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC Name1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane
SMILESCCn1cc(CN2CCCN(C3Cc4ccccc4C3)CC2)c(C)n1
InChIInChI=1S/C21H30N4/c1-3-25-16-20(17(2)22-25)15-23-9-6-10-24(12-11-23)21-13-18-7-4-5-8-19(18)14-21/h4-5,7-8,16,21H,3,6,9-15H2,1-2H3
InChIKeyGBOCWHXRLBASKM-UHFFFAOYSA-N
XLogP2.89
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane (CID 70787530) is 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane is CCn1cc(CN2CCCN(C3Cc4ccccc4C3)CC2)c(C)n1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane?
The InChIKey is GBOCWHXRLBASKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4/c1-3-25-16-20(17(2)22-25)15-23-9-6-10-24(12-11-23)21-13-18-7-4-5-8-19(18)14-21/h4-5,7-8,16,21H,3,6,9-15H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane?
1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane has a molecular weight of 338.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 70787530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).