3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride

C24H27ClN4O — CID 119635418

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
SMILESCc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C24H26N4O.ClH/c1-17-7-5-6-10-21(17)23-22(16-28(26-23)20-8-3-2-4-9-20)24(29)27-14-13-18-11-12-19(15-27)25-18;/h2-10,16,18-19,25H,11-15H2,1H3;1H
InChIKeyAGGCYTODQOZWTL-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.24
Rot. Bonds3

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride (PubChem CID 119635418) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
PubChem CID119635418
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
SMILESCc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C24H26N4O.ClH/c1-17-7-5-6-10-21(17)23-22(16-28(26-23)20-8-3-2-4-9-20)24(29)27-14-13-18-11-12-19(15-27)25-18;/h2-10,16,18-19,25H,11-15H2,1H3;1H
InChIKeyAGGCYTODQOZWTL-UHFFFAOYSA-N
XLogP4.24
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 55460519
[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]-(4-propylpiperazin-1-yl)methanone
CID 8852508
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 45356108
N-cyclopropyl-2-[4-[3-(2-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 17404093
[3-(2,4-dimethylphenyl)-1-phenylpyrazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563312
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-methyl-1-phenylpyrazol-3-yl)methanone
CID 119636938
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 155492081
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
CID 119638258
N-[1-[3-(2-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-2-methylbenzamide
CID 39510688
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(2-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 134000260
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride (CID 119635418) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride is Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
The InChIKey is AGGCYTODQOZWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O.ClH/c1-17-7-5-6-10-21(17)23-22(16-28(26-23)20-8-3-2-4-9-20)24(29)27-14-13-18-11-12-19(15-27)25-18;/h2-10,16,18-19,25H,11-15H2,1H3;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride has a molecular weight of 422.96 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119635418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).