1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one

C19H25N3O3 — CID 53186301

IUPAC1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one
SMILESCCOc1ccc(-c2cc3n(n2)CCCN(C(=O)CCOC)C3)cc1
InChIInChI=1S/C19H25N3O3/c1-3-25-17-7-5-15(6-8-17)18-13-16-14-21(19(23)9-12-24-2)10-4-11-22(16)20-18/h5-8,13H,3-4,9-12,14H2,1-2H3
InChIKeyFAPLQKWHWHQLOL-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.72
Rot. Bonds6

About 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one

1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one (PubChem CID 53186301) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one
PubChem CID53186301
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one
SMILESCCOc1ccc(-c2cc3n(n2)CCCN(C(=O)CCOC)C3)cc1
InChIInChI=1S/C19H25N3O3/c1-3-25-17-7-5-15(6-8-17)18-13-16-14-21(19(23)9-12-24-2)10-4-11-22(16)20-18/h5-8,13H,3-4,9-12,14H2,1-2H3
InChIKeyFAPLQKWHWHQLOL-UHFFFAOYSA-N
XLogP2.72
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenyl)-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186356
1-[2-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-ethoxyphenyl)ethanone
CID 53165081
1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 53186299
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 108547165
5-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 53186410
N-(2-methoxyethyl)-2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53165202
2-(3,4-dimethylphenyl)-N-(2-methoxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 53186359
2-(4-chlorophenoxy)-1-[2-(3-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 53165053
1-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methylbutan-1-one
CID 53186268
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547509
2-butoxy-1-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 50955686
(1-ethylpyrazol-3-yl)-[2-(3-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 53186279

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one (CID 53186301) is 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one is CCOc1ccc(-c2cc3n(n2)CCCN(C(=O)CCOC)C3)cc1.
What is the InChIKey of 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one?
The InChIKey is FAPLQKWHWHQLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-25-17-7-5-15(6-8-17)18-13-16-14-21(19(23)9-12-24-2)10-4-11-22(16)20-18/h5-8,13H,3-4,9-12,14H2,1-2H3.
What are the key properties of 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one?
1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one has a molecular weight of 343.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 53186301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).