(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

C18H23N5O2 — CID 155492549

IUPAC(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1[nH]nc(N)c1-c1ccccc1)C2
InChIInChI=1S/C18H23N5O2/c1-22-7-12-8-23(14(9-22)11-25-10-12)18(24)16-15(17(19)21-20-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H3,19,20,21)/t12-,14-/m0/s1
InChIKeyBIBCYXMWPGHSJN-JSGCOSHPSA-N
MW341.42 g/mol
LogP1.06
Rot. Bonds2

About (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (PubChem CID 155492549) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
PubChem CID155492549
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESCN1C[C@@H]2COC[C@H](C1)N(C(=O)c1[nH]nc(N)c1-c1ccccc1)C2
InChIInChI=1S/C18H23N5O2/c1-22-7-12-8-23(14(9-22)11-25-10-12)18(24)16-15(17(19)21-20-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H3,19,20,21)/t12-,14-/m0/s1
InChIKeyBIBCYXMWPGHSJN-JSGCOSHPSA-N
XLogP1.06
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone with MolForge

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Related Compounds

[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 135119293
[2-(methylamino)-3-pyridinyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135088216
(2-anilinopyrimidin-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135093194
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-thiophen-2-ylmethanone
CID 135089744
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(3-methyl-2-pyridinyl)methanone
CID 155918315
[3-(4-hydroxyphenyl)phenyl]-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135090809
(3-chlorophenyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135103883
(5-chloro-2-pyridinyl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135087234
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 135104131
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 135091106
(3-amino-4-phenyl-1H-pyrazol-5-yl)-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 56864270
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-2-ylethanone
CID 135101767

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The IUPAC name of (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (CID 155492549) is (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.
What is the SMILES notation for (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The canonical SMILES for (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1[nH]nc(N)c1-c1ccccc1)C2.
What is the InChIKey of (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The InChIKey is BIBCYXMWPGHSJN-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-22-7-12-8-23(14(9-22)11-25-10-12)18(24)16-15(17(19)21-20-16)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H3,19,20,21)/t12-,14-/m0/s1.
What are the key properties of (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone has a molecular weight of 341.42 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is sourced from PubChem (CID 155492549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).