[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C18H21FN4O — CID 74235659

IUPAC[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCN1C[C@@H]2CC[C@H](C1)N(C(=O)c1cn[nH]c1-c1ccccc1F)C2
InChIInChI=1S/C18H21FN4O/c1-22-9-12-6-7-13(11-22)23(10-12)18(24)15-8-20-21-17(15)14-4-2-3-5-16(14)19/h2-5,8,12-13H,6-7,9-11H2,1H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyCPZYCQPHZFUFPA-QWHCGFSZSA-N
MW328.39 g/mol
LogP2.38
Rot. Bonds2

About [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 74235659) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID74235659
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCN1C[C@@H]2CC[C@H](C1)N(C(=O)c1cn[nH]c1-c1ccccc1F)C2
InChIInChI=1S/C18H21FN4O/c1-22-9-12-6-7-13(11-22)23(10-12)18(24)15-8-20-21-17(15)14-4-2-3-5-16(14)19/h2-5,8,12-13H,6-7,9-11H2,1H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyCPZYCQPHZFUFPA-QWHCGFSZSA-N
XLogP2.38
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119562475
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 120658572
(4-aminopiperidin-1-yl)-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 119375415
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491506
[(3R)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 97051192
5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 171539156
N-(1,1-dioxothian-4-yl)-5-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 75378460
2-[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50973625
(1S,5S)-6-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 164634076
5-(2-fluorophenyl)-N-(2-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
CID 120599770
[(1S,5R)-6-(5-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 72893068
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 155492085

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 74235659) is [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is CN1C[C@@H]2CC[C@H](C1)N(C(=O)c1cn[nH]c1-c1ccccc1F)C2.
What is the InChIKey of [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is CPZYCQPHZFUFPA-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-22-9-12-6-7-13(11-22)23(10-12)18(24)15-8-20-21-17(15)14-4-2-3-5-16(14)19/h2-5,8,12-13H,6-7,9-11H2,1H3,(H,20,21)/t12-,13+/m0/s1.
What are the key properties of [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 328.39 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 [5-(2-fluorophenyl)-1H-pyrazol-4-yl]-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 74235659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).