1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C16H24N6O2 — CID 91767607

IUPAC1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCC(O)c1cc2n(n1)CCCN(C(=O)CCCn1cncn1)C2
InChIInChI=1S/C16H24N6O2/c1-2-15(23)14-9-13-10-20(6-4-8-22(13)19-14)16(24)5-3-7-21-12-17-11-18-21/h9,11-12,15,23H,2-8,10H2,1H3
InChIKeyAKVHGADBONQZCW-UHFFFAOYSA-N
MW332.41 g/mol
LogP1.13
Rot. Bonds6

About 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 91767607) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID91767607
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCC(O)c1cc2n(n1)CCCN(C(=O)CCCn1cncn1)C2
InChIInChI=1S/C16H24N6O2/c1-2-15(23)14-9-13-10-20(6-4-8-22(13)19-14)16(24)5-3-7-21-12-17-11-18-21/h9,11-12,15,23H,2-8,10H2,1H3
InChIKeyAKVHGADBONQZCW-UHFFFAOYSA-N
XLogP1.13
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

cyclobutyl[5-(5-isopropyl-1,2,4-oxadiazol-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 91797510
1-{5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}ethane-1,2-diol
CID 90650481
1-{2-[2-[2-(dimethylamino)-1-hydroxyethyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-oxoethyl}pyrrolidin-2-one
CID 90652654
1-{5-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-ol
CID 90653751
1-[5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol
CID 91760610
cyclopropyl(5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methanol
CID 91762433
1-{5-[2-(4H-1,2,4-triazol-4-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propan-1-ol
CID 91763338
2-(dimethylamino)-1-(5-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)ethanol
CID 91764387
1-{5-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}ethane-1,2-diol
CID 91765991
{5-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methanol
CID 91768096
{5-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}(cyclobutyl)methanol
CID 91773864
1-{5-[3-(1H-tetrazol-1-yl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}ethane-1,2-diol
CID 91774103

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 91767607) is 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is CCC(O)c1cc2n(n1)CCCN(C(=O)CCCn1cncn1)C2.
What is the InChIKey of 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is AKVHGADBONQZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-2-15(23)14-9-13-10-20(6-4-8-22(13)19-14)16(24)5-3-7-21-12-17-11-18-21/h9,11-12,15,23H,2-8,10H2,1H3.
What are the key properties of 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 332.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 91767607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).