[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C18H21BrN4O — CID 119636519

IUPAC[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1c(C(=O)N2CCC3CCC(C2)N3)cnn1-c1cccc(Br)c1
InChIInChI=1S/C18H21BrN4O/c1-12-17(10-20-23(12)16-4-2-3-13(19)9-16)18(24)22-8-7-14-5-6-15(11-22)21-14/h2-4,9-10,14-15,21H,5-8,11H2,1H3
InChIKeyDJWIZQONAWDLCV-UHFFFAOYSA-N
MW389.30 g/mol
LogP2.91
Rot. Bonds2

About [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 119636519) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID119636519
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1c(C(=O)N2CCC3CCC(C2)N3)cnn1-c1cccc(Br)c1
InChIInChI=1S/C18H21BrN4O/c1-12-17(10-20-23(12)16-4-2-3-13(19)9-16)18(24)22-8-7-14-5-6-15(11-22)21-14/h2-4,9-10,14-15,21H,5-8,11H2,1H3
InChIKeyDJWIZQONAWDLCV-UHFFFAOYSA-N
XLogP2.91
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119238830
(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
1-[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354409
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220
[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572919
(5-methyl-1-phenylpyrazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995115
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 119412099
[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone
CID 82528763
(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638411
(6-bromo-2-methylquinolin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635649
(4-bromo-2-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637081
(3-methoxypyrrolidin-1-yl)-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 108730568

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 119636519) is [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is Cc1c(C(=O)N2CCC3CCC(C2)N3)cnn1-c1cccc(Br)c1.
What is the InChIKey of [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is DJWIZQONAWDLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-12-17(10-20-23(12)16-4-2-3-13(19)9-16)18(24)22-8-7-14-5-6-15(11-22)21-14/h2-4,9-10,14-15,21H,5-8,11H2,1H3.
What are the key properties of [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
[1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 389.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)-5-methylpyrazol-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 119636519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).