3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one

C21H18BrN5O3 — CID 159807423

IUPAC3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one
SMILESO=C(CCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br)c1ncco1
InChIInChI=1S/C21H18BrN5O3/c22-18-17(8-6-15-19(18)25-26-27(15)12-13-3-4-13)30-20-14(2-1-9-23-20)5-7-16(28)21-24-10-11-29-21/h1-2,6,8-11,13H,3-5,7,12H2
InChIKeyNKORGALTKHSMNK-UHFFFAOYSA-N
MW468.31 g/mol
LogP4.59
Rot. Bonds8

About 3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one

3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one (PubChem CID 159807423) has the molecular formula C21H18BrN5O3 and a molecular weight of 468.31 g/mol. Its IUPAC name is 3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one
PubChem CID159807423
Molecular FormulaC21H18BrN5O3
Molecular Weight468.31 g/mol
Exact Mass467.06
IUPAC Name3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one
SMILESO=C(CCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br)c1ncco1
InChIInChI=1S/C21H18BrN5O3/c22-18-17(8-6-15-19(18)25-26-27(15)12-13-3-4-13)30-20-14(2-1-9-23-20)5-7-16(28)21-24-10-11-29-21/h1-2,6,8-11,13H,3-5,7,12H2
InChIKeyNKORGALTKHSMNK-UHFFFAOYSA-N
XLogP4.59
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]methyl]-2,2-difluoroethanamine
CID 50995473
1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone
CID 50996542
4-bromo-1-(cyclopropylmethyl)-5-(pyrimidin-2-ylmethoxy)benzotriazole
CID 67608354
4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole
CID 50995475
methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 123892662
2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-tert-butylacetamide
CID 67607828
2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-N-propan-2-ylacetamide
CID 67606784
(2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 67955976
1-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-6-methyl-3-pyridinyl]ethanol
CID 67955509
N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide
CID 67955971
4-bromo-1-(cyclopropylmethyl)-5-pyridin-3-ylbenzotriazole;2,2,2-trifluoroacetic acid
CID 173101374
(2R)-4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 67955411

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one?
The IUPAC name of 3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one (CID 159807423) is 3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one.
What is the SMILES notation for 3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one?
The canonical SMILES for 3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one is O=C(CCc1cccnc1Oc1ccc2c(nnn2CC2CC2)c1Br)c1ncco1.
What is the InChIKey of 3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one?
The InChIKey is NKORGALTKHSMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O3/c22-18-17(8-6-15-19(18)25-26-27(15)12-13-3-4-13)30-20-14(2-1-9-23-20)5-7-16(28)21-24-10-11-29-21/h1-2,6,8-11,13H,3-5,7,12H2.
What are the key properties of 3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one?
3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one has a molecular weight of 468.31 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-3-pyridinyl]-1-(1,3-oxazol-2-yl)propan-1-one is sourced from PubChem (CID 159807423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).