[5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone

C22H30N4O2 — CID 50962101

IUPAC[5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C)c(CN2CCCn3nc(C(=O)N4CCCC4)cc3C2)cc1C
InChIInChI=1S/C22H30N4O2/c1-16-12-21(28-3)17(2)11-18(16)14-24-7-6-10-26-19(15-24)13-20(23-26)22(27)25-8-4-5-9-25/h11-13H,4-10,14-15H2,1-3H3
InChIKeyHVIQHCDFPZZZBU-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.15
Rot. Bonds4

About [5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone

[5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 50962101) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID50962101
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C)c(CN2CCCn3nc(C(=O)N4CCCC4)cc3C2)cc1C
InChIInChI=1S/C22H30N4O2/c1-16-12-21(28-3)17(2)11-18(16)14-24-7-6-10-26-19(15-24)13-20(23-26)22(27)25-8-4-5-9-25/h11-13H,4-10,14-15H2,1-3H3
InChIKeyHVIQHCDFPZZZBU-UHFFFAOYSA-N
XLogP3.15
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone (CID 50962101) is [5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone is COc1cc(C)c(CN2CCCn3nc(C(=O)N4CCCC4)cc3C2)cc1C.
What is the InChIKey of [5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HVIQHCDFPZZZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16-12-21(28-3)17(2)11-18(16)14-24-7-6-10-26-19(15-24)13-20(23-26)22(27)25-8-4-5-9-25/h11-13H,4-10,14-15H2,1-3H3.
What are the key properties of [5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone?
[5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 382.51 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50962101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).