3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine

C21H27N5 — CID 77085611

IUPAC3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine
SMILESc1ccc(CCCN2CCCN(Cc3cnn4cccnc34)CC2)cc1
InChIInChI=1S/C21H27N5/c1-2-7-19(8-3-1)9-4-11-24-12-6-13-25(16-15-24)18-20-17-23-26-14-5-10-22-21(20)26/h1-3,5,7-8,10,14,17H,4,6,9,11-13,15-16,18H2
InChIKeyUNGXDHGHBYRUHL-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.87
Rot. Bonds6

About 3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine

3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 77085611) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine
PubChem CID77085611
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine
SMILESc1ccc(CCCN2CCCN(Cc3cnn4cccnc34)CC2)cc1
InChIInChI=1S/C21H27N5/c1-2-7-19(8-3-1)9-4-11-24-12-6-13-25(16-15-24)18-20-17-23-26-14-5-10-22-21(20)26/h1-3,5,7-8,10,14,17H,4,6,9,11-13,15-16,18H2
InChIKeyUNGXDHGHBYRUHL-UHFFFAOYSA-N
XLogP2.87
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-imidazol-5-ylmethyl)-4-(3-phenylpropyl)-1,4-diazepane
CID 56917910
1-(3-phenylpropyl)-4-pyrazin-2-yl-1,4-diazepane
CID 70713672
furan-2-yl-[4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155971462
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 72842623
(3S)-3-phenyl-8-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 126435844
3-(3-pyrrolidin-1-ylpropyl)pyridine
CID 70096862
1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957
(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 167943915
1-methyl-4-[[4-[3-(4-methylpiperazin-1-yl)propyl]phenyl]methyl]-1,4-diazepane
CID 170863358
1-(naphthalen-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 59382224
1-(furan-2-ylmethyl)-4-(3-phenylpropyl)piperazine
CID 740969
4-(3-phenylpropyl)-N-(2-pyrrol-1-ylethyl)-1,4-diazepane-1-carboxamide
CID 122556951

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine (CID 77085611) is 3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine is c1ccc(CCCN2CCCN(Cc3cnn4cccnc34)CC2)cc1.
What is the InChIKey of 3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is UNGXDHGHBYRUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-2-7-19(8-3-1)9-4-11-24-12-6-13-25(16-15-24)18-20-17-23-26-14-5-10-22-21(20)26/h1-3,5,7-8,10,14,17H,4,6,9,11-13,15-16,18H2.
What are the key properties of 3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine?
3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 349.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 77085611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).