3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one

C18H30N4O2 — CID 70714159

IUPAC3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCC(O)CN1CCCn2nc(CCC(=O)N3CCCC3)cc2C1
InChIInChI=1S/C18H30N4O2/c1-2-17(23)14-20-8-5-11-22-16(13-20)12-15(19-22)6-7-18(24)21-9-3-4-10-21/h12,17,23H,2-11,13-14H2,1H3
InChIKeyNJSUMOBTUQYJAO-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.41
Rot. Bonds6

About 3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 70714159) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID70714159
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCC(O)CN1CCCn2nc(CCC(=O)N3CCCC3)cc2C1
InChIInChI=1S/C18H30N4O2/c1-2-17(23)14-20-8-5-11-22-16(13-20)12-15(19-22)6-7-18(24)21-9-3-4-10-21/h12,17,23H,2-11,13-14H2,1H3
InChIKeyNJSUMOBTUQYJAO-UHFFFAOYSA-N
XLogP1.41
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-4-piperidinyl}-1,3-oxazolidin-2-one
CID 70743088
methyl [2-[3-oxo-3-(1-pyrrolidinyl)propyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]acetate
CID 70781297
3-{5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
CID 72908033
N-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70736037
3-{5-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
CID 72866578
1-{3-[5-(2-pentyn-1-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoyl}-4-piperidinol
CID 70732257
5-[(2E)-2-buten-1-yl]-2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 70734786
1-[3-(5-Butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-4-piperidinol
CID 72899356
(3'S*,4'S*)-1'-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-1,3'-bipyrrolidin-4'-ol
CID 50957171
methyl 2-[2-[3-(4-morpholinyl)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]propanoate
CID 70742260
3-[5-(3,3-dimethylbutyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
CID 72911615
6-(1-hydroxypropan-2-yl)-2-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 146322950

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 70714159) is 3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one is CCC(O)CN1CCCn2nc(CCC(=O)N3CCCC3)cc2C1.
What is the InChIKey of 3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NJSUMOBTUQYJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-2-17(23)14-20-8-5-11-22-16(13-20)12-15(19-22)6-7-18(24)21-9-3-4-10-21/h12,17,23H,2-11,13-14H2,1H3.
What are the key properties of 3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 334.46 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-hydroxybutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 70714159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).