5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde

C14H11BrN4O — CID 157038397

IUPAC5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(Br)nn2ccc(NCc3ccccc3)nc12
InChIInChI=1S/C14H11BrN4O/c15-13-11(9-20)14-17-12(6-7-19(14)18-13)16-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,17)
InChIKeyCYRYFTXYIVFBFW-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.92
Rot. Bonds4

About 5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde

5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde (PubChem CID 157038397) has the molecular formula C14H11BrN4O and a molecular weight of 331.17 g/mol. Its IUPAC name is 5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde
PubChem CID157038397
Molecular FormulaC14H11BrN4O
Molecular Weight331.17 g/mol
Exact Mass330.01
IUPAC Name5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(Br)nn2ccc(NCc3ccccc3)nc12
InChIInChI=1S/C14H11BrN4O/c15-13-11(9-20)14-17-12(6-7-19(14)18-13)16-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,17)
InChIKeyCYRYFTXYIVFBFW-UHFFFAOYSA-N
XLogP2.92
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-bromopyrazolo[1,5-a]pyridine-3-carbaldehyde
CID 105482731
N-benzyl-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 157038667
N-benzyl-3-methylimidazo[4,5-b]pyridin-5-amine
CID 23298277
N-[(1-benzylcyclobutyl)methyl]-3-bromopyrazolo[1,5-a]pyrimidin-5-amine
CID 167745415
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
N-benzyl-6-imidazol-1-ylpyrazin-2-amine
CID 10060708
4-N-benzyl-2-N-(2-bromophenyl)pyrimidine-2,4-diamine
CID 112889532
4-[[(6-bromo-2-pyridinyl)amino]methyl]benzenesulfonamide
CID 106192569
5-[(2-hydroxyphenyl)methylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677802
N-benzyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 20880739
3-(2-phenoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662344
4-[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]-2-phenylbutan-2-ol
CID 167948226

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde (CID 157038397) is 5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde is O=Cc1c(Br)nn2ccc(NCc3ccccc3)nc12.
What is the InChIKey of 5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
The InChIKey is CYRYFTXYIVFBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O/c15-13-11(9-20)14-17-12(6-7-19(14)18-13)16-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,17).
What are the key properties of 5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde?
5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde has a molecular weight of 331.17 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-2-bromopyrazolo[1,5-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 157038397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).