[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone

C18H18BrN5O — CID 154576707

IUPAC[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C18H18BrN5O/c1-22-17(7-16(21-22)14-5-3-2-4-6-14)18(25)23-9-13(10-23)11-24-12-15(19)8-20-24/h2-8,12-13H,9-11H2,1H3
InChIKeyFFQXHPFZNXONMG-UHFFFAOYSA-N
MW400.28 g/mol
LogP2.82
Rot. Bonds4

About [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone

[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (PubChem CID 154576707) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
PubChem CID154576707
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
SMILESCn1nc(-c2ccccc2)cc1C(=O)N1CC(Cn2cc(Br)cn2)C1
InChIInChI=1S/C18H18BrN5O/c1-22-17(7-16(21-22)14-5-3-2-4-6-14)18(25)23-9-13(10-23)11-24-12-15(19)8-20-24/h2-8,12-13H,9-11H2,1H3
InChIKeyFFQXHPFZNXONMG-UHFFFAOYSA-N
XLogP2.82
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(2-ethylsulfanylphenyl)methanone
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1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one
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(1-methyl-3-phenylpyrazol-5-yl)-[3-(2-methylpropylsulfonyl)azetidin-1-yl]methanone
CID 90594212
[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 166616660
methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 178121840
[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 166374697
3-[1-(1-methyl-3-phenylpyrazole-5-carbonyl)azetidin-3-yl]imidazolidine-2,4-dione
CID 121017244
[4-(imidazol-1-ylmethyl)piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 90493177
(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 99979577
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 146074883
[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 90493280

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The IUPAC name of [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone (CID 154576707) is [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone.
What is the SMILES notation for [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The canonical SMILES for [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is Cn1nc(-c2ccccc2)cc1C(=O)N1CC(Cn2cc(Br)cn2)C1.
What is the InChIKey of [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
The InChIKey is FFQXHPFZNXONMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c1-22-17(7-16(21-22)14-5-3-2-4-6-14)18(25)23-9-13(10-23)11-24-12-15(19)8-20-24/h2-8,12-13H,9-11H2,1H3.
What are the key properties of [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone?
[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone has a molecular weight of 400.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone is sourced from PubChem (CID 154576707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).