[5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol

C17H25N5OS2 — CID 90652447

IUPAC[5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol
SMILESCn1nccc1C(O)c1cc2n(n1)CCCN(C1CSCCSC1)C2
InChIInChI=1S/C17H25N5OS2/c1-20-16(3-4-18-20)17(23)15-9-13-10-21(5-2-6-22(13)19-15)14-11-24-7-8-25-12-14/h3-4,9,14,17,23H,2,5-8,10-12H2,1H3
InChIKeyPPEMPJBMVDCUCM-UHFFFAOYSA-N
MW379.56 g/mol
LogP1.75
Rot. Bonds3

About [5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol

[5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol (PubChem CID 90652447) has the molecular formula C17H25N5OS2 and a molecular weight of 379.56 g/mol. Its IUPAC name is [5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol.

Molecular Properties

Compound Name[5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol
PubChem CID90652447
Molecular FormulaC17H25N5OS2
Molecular Weight379.56 g/mol
Exact Mass379.15
IUPAC Name[5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol
SMILESCn1nccc1C(O)c1cc2n(n1)CCCN(C1CSCCSC1)C2
InChIInChI=1S/C17H25N5OS2/c1-20-16(3-4-18-20)17(23)15-9-13-10-21(5-2-6-22(13)19-15)14-11-24-7-8-25-12-14/h3-4,9,14,17,23H,2,5-8,10-12H2,1H3
InChIKeyPPEMPJBMVDCUCM-UHFFFAOYSA-N
XLogP1.75
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.56
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol with MolForge

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Related Compounds

[5-(5-ethylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol
CID 91784175
N-cyclopentyl-2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 91767868
1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyrrol-1-ylethanone
CID 91774118
1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-3-ylethanone
CID 91783511
(2-methylpyrazol-3-yl)-[5-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91774186
2-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carbonitrile
CID 91764207
[5-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol
CID 91798021
2-ethylsulfanyl-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 91791063
(2-methylpyrazol-3-yl)-[5-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91773026
2-(3,5-dimethylpyrazol-1-yl)-1-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 91767864
[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(5-methoxyfuran-2-yl)methanone
CID 91779608
[5-[(5-methyl-1-propylpyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-(2-methylpyrazol-3-yl)methanol
CID 91786319

Frequently Asked Questions

What is the IUPAC name of [5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol?
The IUPAC name of [5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol (CID 90652447) is [5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol.
What is the SMILES notation for [5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol?
The canonical SMILES for [5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol is Cn1nccc1C(O)c1cc2n(n1)CCCN(C1CSCCSC1)C2.
What is the InChIKey of [5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol?
The InChIKey is PPEMPJBMVDCUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS2/c1-20-16(3-4-18-20)17(23)15-9-13-10-21(5-2-6-22(13)19-15)14-11-24-7-8-25-12-14/h3-4,9,14,17,23H,2,5-8,10-12H2,1H3.
What are the key properties of [5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol?
[5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol has a molecular weight of 379.56 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,4-dithiepan-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(2-methylpyrazol-3-yl)methanol is sourced from PubChem (CID 90652447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).