1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone

C14H21N3O2S — CID 131694281

IUPAC1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1Cc2ccnn2CC(OCC2CC2)C1
InChIInChI=1S/C14H21N3O2S/c1-20-10-14(18)16-6-12-4-5-15-17(12)8-13(7-16)19-9-11-2-3-11/h4-5,11,13H,2-3,6-10H2,1H3
InChIKeyFOZRXCWWKSIDHO-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.38
Rot. Bonds5

About 1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone

1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone (PubChem CID 131694281) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone
PubChem CID131694281
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1Cc2ccnn2CC(OCC2CC2)C1
InChIInChI=1S/C14H21N3O2S/c1-20-10-14(18)16-6-12-4-5-15-17(12)8-13(7-16)19-9-11-2-3-11/h4-5,11,13H,2-3,6-10H2,1H3
InChIKeyFOZRXCWWKSIDHO-UHFFFAOYSA-N
XLogP1.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 133142164
[(7R)-7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methylfuran-3-yl)methanone
CID 124811147
[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1-methylindazol-3-yl)methanone
CID 133136803
[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 133142311
2-(2,3-dihydro-1H-inden-2-yl)-1-(7-methoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)ethanone
CID 131648447
N-[[(7S)-5-(2-cyclopentyloxyacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782882
1-[(7R)-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone
CID 124788150
7-(cyclopentylmethoxy)-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131662727
3-(4-ethoxyphenyl)-1-[(7R)-7-methoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
CID 124796563
2-ethoxy-1-[(7R)-7-(pyridin-3-yloxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463554
1-[(7R)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenoxypropan-1-one
CID 124818117
1-[7-(diethylaminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-ethoxyethanone
CID 133140467

Frequently Asked Questions

What is the IUPAC name of 1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone (CID 131694281) is 1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone is CSCC(=O)N1Cc2ccnn2CC(OCC2CC2)C1.
What is the InChIKey of 1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone?
The InChIKey is FOZRXCWWKSIDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-20-10-14(18)16-6-12-4-5-15-17(12)8-13(7-16)19-9-11-2-3-11/h4-5,11,13H,2-3,6-10H2,1H3.
What are the key properties of 1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone?
1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone has a molecular weight of 295.41 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(cyclopropylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 131694281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).