1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one

C14H22N4O — CID 74243011

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C14H22N4O/c19-14(3-1-2-11-8-16-17-9-11)18-12-4-5-13(18)10-15-7-6-12/h8-9,12-13,15H,1-7,10H2,(H,16,17)/t12-,13+/m1/s1
InChIKeyRVZCRELAFNCFED-OLZOCXBDSA-N
MW262.36 g/mol
LogP1.09
Rot. Bonds4

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one (PubChem CID 74243011) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one
PubChem CID74243011
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one
SMILESO=C(CCCc1cn[nH]c1)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C14H22N4O/c19-14(3-1-2-11-8-16-17-9-11)18-12-4-5-13(18)10-15-7-6-12/h8-9,12-13,15H,1-7,10H2,(H,16,17)/t12-,13+/m1/s1
InChIKeyRVZCRELAFNCFED-OLZOCXBDSA-N
XLogP1.09
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(N-6-aminocaproyl)aminopropyl]-pyrazole
CID 22754935
N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]-4-(1H-pyrazol-4-yl)butanamide
CID 56908193
N,N-dimethyl-1-[4-(1H-pyrazol-4-yl)butanoyl]-4-azepanamine
CID 56908749
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 70782329
(3R*,4S*)-4-cyclopropyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-amine
CID 72849771
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72851912
N-[(3R*,4S*)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4-(1H-pyrazol-4-yl)butanamide
CID 72866841
N-(cis-4-aminocyclohexyl)-4-(1H-pyrazol-4-yl)butanamide
CID 74245889
4-(1H-Pyrazol-4-YL)-N-{2-[(2S)-pyrrolidin-2-YL]ethyl}butanamide
CID 74247815
rac-(1S,5R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
CID 124212191
rac-(1S,5S)-9-methyl-3-[3-(1H-pyrazol-4-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decane
CID 124214062
N-[2-[(2R)-1-cyclopentylpiperidin-2-yl]ethyl]-3-(1H-pyrazol-4-yl)propanamide
CID 125162490

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one (CID 74243011) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one is O=C(CCCc1cn[nH]c1)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
The InChIKey is RVZCRELAFNCFED-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O/c19-14(3-1-2-11-8-16-17-9-11)18-12-4-5-13(18)10-15-7-6-12/h8-9,12-13,15H,1-7,10H2,(H,16,17)/t12-,13+/m1/s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one has a molecular weight of 262.36 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-4-(1H-pyrazol-4-yl)butan-1-one is sourced from PubChem (CID 74243011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).