2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline

C17H17BrN6 — CID 51392149

IUPAC2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nn(C[C@H](C)c2nc3c4ccccc4ncn3n2)c(C)c1Br
InChIInChI=1S/C17H17BrN6/c1-10(8-23-12(3)15(18)11(2)21-23)16-20-17-13-6-4-5-7-14(13)19-9-24(17)22-16/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1
InChIKeyAPBWEADHRDDPPI-JTQLQIEISA-N
MW385.27 g/mol
LogP3.66
Rot. Bonds3

About 2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline

2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 51392149) has the molecular formula C17H17BrN6 and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID51392149
Molecular FormulaC17H17BrN6
Molecular Weight385.27 g/mol
Exact Mass384.07
IUPAC Name2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1nn(C[C@H](C)c2nc3c4ccccc4ncn3n2)c(C)c1Br
InChIInChI=1S/C17H17BrN6/c1-10(8-23-12(3)15(18)11(2)21-23)16-20-17-13-6-4-5-7-14(13)19-9-24(17)22-16/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1
InChIKeyAPBWEADHRDDPPI-JTQLQIEISA-N
XLogP3.66
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573782
2-propan-2-yl-[1,2,4]triazolo[1,5-c]quinazoline
CID 142915531
2-[1-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 19583253
2-[(2S)-1-(4-nitropyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 51388483
2-[2-(4-bromo-5-methylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 17023457
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline
CID 79032417
4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582520
(2R)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(2,3-dimethylindol-1-yl)propan-2-ol
CID 7110489
4-bromo-3-methyl-1-(quinolin-4-ylmethyl)pyrazol-5-amine
CID 63867039
2-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 17023252
2-(1-adamantylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 19583070
2-(5-fluoro-6-methyl-3-pyridinyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 175889891

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline (CID 51392149) is 2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline is Cc1nn(C[C@H](C)c2nc3c4ccccc4ncn3n2)c(C)c1Br.
What is the InChIKey of 2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is APBWEADHRDDPPI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17BrN6/c1-10(8-23-12(3)15(18)11(2)21-23)16-20-17-13-6-4-5-7-14(13)19-9-24(17)22-16/h4-7,9-10H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline?
2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 385.27 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-2-yl]-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 51392149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).