(9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C16H28N4 — CID 56704167

IUPAC(9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)(C)c1cc(CN2CCCN3CCC[C@H]3C2)[nH]n1
InChIInChI=1S/C16H28N4/c1-16(2,3)15-10-13(17-18-15)11-19-7-5-9-20-8-4-6-14(20)12-19/h10,14H,4-9,11-12H2,1-3H3,(H,17,18)/t14-/m0/s1
InChIKeyKWAAYNDLHXWWEV-AWEZNQCLSA-N
MW276.43 g/mol
LogP2.38
Rot. Bonds2

About (9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 56704167) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is (9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID56704167
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name(9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)(C)c1cc(CN2CCCN3CCC[C@H]3C2)[nH]n1
InChIInChI=1S/C16H28N4/c1-16(2,3)15-10-13(17-18-15)11-19-7-5-9-20-8-4-6-14(20)12-19/h10,14H,4-9,11-12H2,1-3H3,(H,17,18)/t14-/m0/s1
InChIKeyKWAAYNDLHXWWEV-AWEZNQCLSA-N
XLogP2.38
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-amine
CID 102550641
4-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136782821
3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56759649
3-[(3S)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 99942074
1-[5-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 95868729
(3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341385
(1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
CID 72867735
(8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124755288
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(2-methoxyethoxy)piperidine
CID 77084666
2-(pyridin-4-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79006212
3-[(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133132462
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 56704167) is (9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is CC(C)(C)c1cc(CN2CCCN3CCC[C@H]3C2)[nH]n1.
What is the InChIKey of (9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is KWAAYNDLHXWWEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N4/c1-16(2,3)15-10-13(17-18-15)11-19-7-5-9-20-8-4-6-14(20)12-19/h10,14H,4-9,11-12H2,1-3H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 276.43 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 56704167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).