1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole

C20H20BrN3 — CID 154576008

IUPAC1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole
SMILESBrc1cnn(CC2CN(C(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C20H20BrN3/c21-19-11-22-24(15-19)14-16-12-23(13-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-11,15-16,20H,12-14H2
InChIKeyGIYDPWGMGFRBBW-UHFFFAOYSA-N
MW382.31 g/mol
LogP4.37
Rot. Bonds5

About 1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole

1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole (PubChem CID 154576008) has the molecular formula C20H20BrN3 and a molecular weight of 382.31 g/mol. Its IUPAC name is 1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole.

Molecular Properties

Compound Name1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole
PubChem CID154576008
Molecular FormulaC20H20BrN3
Molecular Weight382.31 g/mol
Exact Mass381.08
IUPAC Name1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole
SMILESBrc1cnn(CC2CN(C(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C20H20BrN3/c21-19-11-22-24(15-19)14-16-12-23(13-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-11,15-16,20H,12-14H2
InChIKeyGIYDPWGMGFRBBW-UHFFFAOYSA-N
XLogP4.37
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-[(1-propan-2-ylazetidin-3-yl)methyl]pyrazole
CID 154575471
1-benzhydryl-3-(chloromethyl)azetidine
CID 15015453
1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one
CID 146080445
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 146075040
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 154576707
methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 178121840
4-bromo-1-[[1-(cyclopropylmethyl)pyrrolidin-3-yl]methyl]pyrazole
CID 165429536
4-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-2-methylsulfanylpyrimidine
CID 154575553
2-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-4-methylpyrimidine
CID 154575486
2-(1-benzhydrylazetidin-3-yl)acetaldehyde
CID 58739272
2-(4-bromopyrazol-1-yl)-N-(1-phenylethyl)acetamide
CID 19524551
2-(4-bromopyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 52666297

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole?
The IUPAC name of 1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole (CID 154576008) is 1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole.
What is the SMILES notation for 1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole?
The canonical SMILES for 1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole is Brc1cnn(CC2CN(C(c3ccccc3)c3ccccc3)C2)c1.
What is the InChIKey of 1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole?
The InChIKey is GIYDPWGMGFRBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3/c21-19-11-22-24(15-19)14-16-12-23(13-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-11,15-16,20H,12-14H2.
What are the key properties of 1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole?
1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole has a molecular weight of 382.31 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzhydrylazetidin-3-yl)methyl]-4-bromopyrazole is sourced from PubChem (CID 154576008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).