[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone

C14H17N3O2S — CID 97463321

IUPAC[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
SMILESCOC[C@H]1CN(C(=O)c2ccsc2)Cc2ccnn2C1
InChIInChI=1S/C14H17N3O2S/c1-19-9-11-6-16(14(18)12-3-5-20-10-12)8-13-2-4-15-17(13)7-11/h2-5,10-11H,6-9H2,1H3/t11-/m0/s1
InChIKeyDVQZAYSCKBQFHJ-NSHDSACASA-N
MW291.38 g/mol
LogP1.86
Rot. Bonds3

About [(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone

[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone (PubChem CID 97463321) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is [(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
PubChem CID97463321
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
SMILESCOC[C@H]1CN(C(=O)c2ccsc2)Cc2ccnn2C1
InChIInChI=1S/C14H17N3O2S/c1-19-9-11-6-16(14(18)12-3-5-20-10-12)8-13-2-4-15-17(13)7-11/h2-5,10-11H,6-9H2,1H3/t11-/m0/s1
InChIKeyDVQZAYSCKBQFHJ-NSHDSACASA-N
XLogP1.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 118744986
1-[7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 131662545
[(7R)-7-(oxan-4-ylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-thiophen-3-ylmethanone
CID 124793376
[(7R)-1-(cyclopropylmethyl)-7-(methoxymethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 97468491
[(4S)-1-(cyclopropylmethyl)-4-(methoxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-3-ylmethanone
CID 97468059
3-[7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]benzonitrile
CID 134076154
[(7R)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97463454
[7-(methoxymethyl)-1-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-thiophen-3-ylmethanone
CID 131649972
2-methoxy-1-[(7S)-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97463594
N-[[(7R)-5-(2-thiophen-3-ylacetyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782118
[(7S)-7-(ethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97463361
N-[[(7R)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]methanesulfonamide
CID 124782709

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone (CID 97463321) is [(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone is COC[C@H]1CN(C(=O)c2ccsc2)Cc2ccnn2C1.
What is the InChIKey of [(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
The InChIKey is DVQZAYSCKBQFHJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-19-9-11-6-16(14(18)12-3-5-20-10-12)8-13-2-4-15-17(13)7-11/h2-5,10-11H,6-9H2,1H3/t11-/m0/s1.
What are the key properties of [(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone?
[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone has a molecular weight of 291.38 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97463321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).