[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone

C18H25N5O2 — CID 118739412

IUPAC[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone
SMILESCN(C)CCOCC1CN(C(=O)c2cccnc2)Cc2ccnn2C1
InChIInChI=1S/C18H25N5O2/c1-21(2)8-9-25-14-15-11-22(13-17-5-7-20-23(17)12-15)18(24)16-4-3-6-19-10-16/h3-7,10,15H,8-9,11-14H2,1-2H3
InChIKeySTODFCHLRPXYRV-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.13
Rot. Bonds6

About [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone

[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone (PubChem CID 118739412) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone
PubChem CID118739412
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone
SMILESCN(C)CCOCC1CN(C(=O)c2cccnc2)Cc2ccnn2C1
InChIInChI=1S/C18H25N5O2/c1-21(2)8-9-25-14-15-11-22(13-17-5-7-20-23(17)12-15)18(24)16-4-3-6-19-10-16/h3-7,10,15H,8-9,11-14H2,1-2H3
InChIKeySTODFCHLRPXYRV-UHFFFAOYSA-N
XLogP1.13
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone?
The IUPAC name of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone (CID 118739412) is [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone is CN(C)CCOCC1CN(C(=O)c2cccnc2)Cc2ccnn2C1.
What is the InChIKey of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone?
The InChIKey is STODFCHLRPXYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-21(2)8-9-25-14-15-11-22(13-17-5-7-20-23(17)12-15)18(24)16-4-3-6-19-10-16/h3-7,10,15H,8-9,11-14H2,1-2H3.
What are the key properties of [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone?
[7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone has a molecular weight of 343.43 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(dimethylamino)ethoxymethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 118739412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).