N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C13H14BrN7O — CID 19583597

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(CCCNC(=O)c2nc3ncccn3n2)cc1Br
InChIInChI=1S/C13H14BrN7O/c1-9-10(14)8-20(18-9)6-2-4-15-12(22)11-17-13-16-5-3-7-21(13)19-11/h3,5,7-8H,2,4,6H2,1H3,(H,15,22)
InChIKeyRQUSOHNUMONTBD-UHFFFAOYSA-N
MW364.21 g/mol
LogP1.21
Rot. Bonds5

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19583597) has the molecular formula C13H14BrN7O and a molecular weight of 364.21 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19583597
Molecular FormulaC13H14BrN7O
Molecular Weight364.21 g/mol
Exact Mass363.04
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1nn(CCCNC(=O)c2nc3ncccn3n2)cc1Br
InChIInChI=1S/C13H14BrN7O/c1-9-10(14)8-20(18-9)6-2-4-15-12(22)11-17-13-16-5-3-7-21(13)19-11/h3,5,7-8H,2,4,6H2,1H3,(H,15,22)
InChIKeyRQUSOHNUMONTBD-UHFFFAOYSA-N
XLogP1.21
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 17023663
N-hexyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 171315776
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylpyrazole-3-carboxamide
CID 19475447
N-(3-methylbutyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 171315733
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 19329993
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
CID 19329804
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide
CID 19329976
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266293
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide
CID 19328234
2-[5-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19482587
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylpyrazole-5-carboxamide
CID 19475156
4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500308

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 19583597) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1nn(CCCNC(=O)c2nc3ncccn3n2)cc1Br.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is RQUSOHNUMONTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN7O/c1-9-10(14)8-20(18-9)6-2-4-15-12(22)11-17-13-16-5-3-7-21(13)19-11/h3,5,7-8H,2,4,6H2,1H3,(H,15,22).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 364.21 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19583597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).