7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C19H22N4OS — CID 118739230

IUPAC7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1cncc(COCC2CN(Cc3ccsc3)Cc3ccnn3C2)c1
InChIInChI=1S/C19H22N4OS/c1-2-16(8-20-5-1)13-24-14-18-10-22(9-17-4-7-25-15-17)12-19-3-6-21-23(19)11-18/h1-8,15,18H,9-14H2
InChIKeyRBLGHSLNWDNXIY-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.19
Rot. Bonds6

About 7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 118739230) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID118739230
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESc1cncc(COCC2CN(Cc3ccsc3)Cc3ccnn3C2)c1
InChIInChI=1S/C19H22N4OS/c1-2-16(8-20-5-1)13-24-14-18-10-22(9-17-4-7-25-15-17)12-19-3-6-21-23(19)11-18/h1-8,15,18H,9-14H2
InChIKeyRBLGHSLNWDNXIY-UHFFFAOYSA-N
XLogP3.19
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine
CID 97405145
5-(2-Methoxyethyl)-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739227
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739234
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739239
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118747045
3-[[1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-4-yl]oxymethyl]pyridine
CID 56891950
5-[(3-Methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155837845
5-[(3-Methylthiophen-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844173
5-Propan-2-yl-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 134076170
(6S)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one
CID 26142371
(6R)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one
CID 26142372
1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-4-(3-thienylacetyl)-1,4-diazepan-2-one
CID 45161020

Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 118739230) is 7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is c1cncc(COCC2CN(Cc3ccsc3)Cc3ccnn3C2)c1.
What is the InChIKey of 7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is RBLGHSLNWDNXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-2-16(8-20-5-1)13-24-14-18-10-22(9-17-4-7-25-15-17)12-19-3-6-21-23(19)11-18/h1-8,15,18H,9-14H2.
What are the key properties of 7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 354.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridin-3-ylmethoxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 118739230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).