[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone

C21H19BrN6O — CID 42944454

IUPAC[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCCC2c2nnc3ccccn23)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN6O/c1-14-17(13-23-28(14)16-9-7-15(22)8-10-16)21(29)26-12-4-5-18(26)20-25-24-19-6-2-3-11-27(19)20/h2-3,6-11,13,18H,4-5,12H2,1H3
InChIKeyIKFPCTWNRRXBRB-UHFFFAOYSA-N
MW451.33 g/mol
LogP3.96
Rot. Bonds3

About [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone

[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 42944454) has the molecular formula C21H19BrN6O and a molecular weight of 451.33 g/mol. Its IUPAC name is [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
PubChem CID42944454
Molecular FormulaC21H19BrN6O
Molecular Weight451.33 g/mol
Exact Mass450.08
IUPAC Name[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCCC2c2nnc3ccccn23)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C21H19BrN6O/c1-14-17(13-23-28(14)16-9-7-15(22)8-10-16)21(29)26-12-4-5-18(26)20-25-24-19-6-2-3-11-27(19)20/h2-3,6-11,13,18H,4-5,12H2,1H3
InChIKeyIKFPCTWNRRXBRB-UHFFFAOYSA-N
XLogP3.96
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone (CID 42944454) is [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone is Cc1c(C(=O)N2CCCC2c2nnc3ccccn23)cnn1-c1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is IKFPCTWNRRXBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O/c1-14-17(13-23-28(14)16-9-7-15(22)8-10-16)21(29)26-12-4-5-18(26)20-25-24-19-6-2-3-11-27(19)20/h2-3,6-11,13,18H,4-5,12H2,1H3.
What are the key properties of [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone?
[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 451.33 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-5-methylpyrazol-4-yl]-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 42944454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).