(4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone

C19H20BrN5O — CID 143434663

IUPAC(4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone
SMILESCc1cccc(-n2nnc(C3CCCCN3C(=O)C3=CC=C(Br)C3)n2)c1
InChIInChI=1S/C19H20BrN5O/c1-13-5-4-6-16(11-13)25-22-18(21-23-25)17-7-2-3-10-24(17)19(26)14-8-9-15(20)12-14/h4-6,8-9,11,17H,2-3,7,10,12H2,1H3
InChIKeyKSTJGOQJYTZWKQ-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.63
Rot. Bonds3

About (4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone

(4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 143434663) has the molecular formula C19H20BrN5O and a molecular weight of 414.31 g/mol. Its IUPAC name is (4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone
PubChem CID143434663
Molecular FormulaC19H20BrN5O
Molecular Weight414.31 g/mol
Exact Mass413.09
IUPAC Name(4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone
SMILESCc1cccc(-n2nnc(C3CCCCN3C(=O)C3=CC=C(Br)C3)n2)c1
InChIInChI=1S/C19H20BrN5O/c1-13-5-4-6-16(11-13)25-22-18(21-23-25)17-7-2-3-10-24(17)19(26)14-8-9-15(20)12-14/h4-6,8-9,11,17H,2-3,7,10,12H2,1H3
InChIKeyKSTJGOQJYTZWKQ-UHFFFAOYSA-N
XLogP3.63
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

furan-2-yl-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone
CID 67516332
(5-bromofuran-2-yl)-[2-[2-(3-bromophenyl)tetrazol-5-yl]piperidin-1-yl]methanone;(2,5-dimethylfuran-3-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone
CID 157487083
(5-bromofuran-2-yl)-[2-[2-(3-chlorophenyl)tetrazol-5-yl]pyrrolidin-1-yl]methanone
CID 143434727
3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
CID 70315288
(2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid
CID 141188437
3-[5-[1-(oxolane-2-carbonyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
CID 143434669
2-phenoxy-1-[(2R)-2-(2-phenyltetrazol-5-yl)piperidin-1-yl]ethanone
CID 118738119
(3-methylphenyl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 110194764
[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124698513
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124690820
[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 55910905
2-[2-(3-methylphenyl)tetrazol-5-yl]acetic acid
CID 82285362

Frequently Asked Questions

What is the IUPAC name of (4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone (CID 143434663) is (4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone is Cc1cccc(-n2nnc(C3CCCCN3C(=O)C3=CC=C(Br)C3)n2)c1.
What is the InChIKey of (4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is KSTJGOQJYTZWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O/c1-13-5-4-6-16(11-13)25-22-18(21-23-25)17-7-2-3-10-24(17)19(26)14-8-9-15(20)12-14/h4-6,8-9,11,17H,2-3,7,10,12H2,1H3.
What are the key properties of (4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone?
(4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 414.31 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromocyclopenta-1,3-dien-1-yl)-[2-[2-(3-methylphenyl)tetrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 143434663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).