2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C17H26N4O — CID 131695771

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOCCC1CN(Cc2cc(C)nn2C)Cc2cccn2C1
InChIInChI=1S/C17H26N4O/c1-14-9-17(19(2)18-14)13-20-10-15(6-8-22-3)11-21-7-4-5-16(21)12-20/h4-5,7,9,15H,6,8,10-13H2,1-3H3
InChIKeyBQARQDPXRJOYGN-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.20
Rot. Bonds5

About 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 131695771) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID131695771
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOCCC1CN(Cc2cc(C)nn2C)Cc2cccn2C1
InChIInChI=1S/C17H26N4O/c1-14-9-17(19(2)18-14)13-20-10-15(6-8-22-3)11-21-7-4-5-16(21)12-20/h4-5,7,9,15H,6,8,10-13H2,1-3H3
InChIKeyBQARQDPXRJOYGN-UHFFFAOYSA-N
XLogP2.20
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 131695771) is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COCCC1CN(Cc2cc(C)nn2C)Cc2cccn2C1.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is BQARQDPXRJOYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-14-9-17(19(2)18-14)13-20-10-15(6-8-22-3)11-21-7-4-5-16(21)12-20/h4-5,7,9,15H,6,8,10-13H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 302.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 131695771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).