3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C14H16BrN3 — CID 136840983

IUPAC3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)c(C2CCNc3c(Br)cnn32)c1
InChIInChI=1S/C14H16BrN3/c1-9-3-4-10(2)11(7-9)13-5-6-16-14-12(15)8-17-18(13)14/h3-4,7-8,13,16H,5-6H2,1-2H3
InChIKeyZMHZRZFXPLZESK-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.67
Rot. Bonds1

About 3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136840983) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136840983
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(C)c(C2CCNc3c(Br)cnn32)c1
InChIInChI=1S/C14H16BrN3/c1-9-3-4-10(2)11(7-9)13-5-6-16-14-12(15)8-17-18(13)14/h3-4,7-8,13,16H,5-6H2,1-2H3
InChIKeyZMHZRZFXPLZESK-UHFFFAOYSA-N
XLogP3.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-7-(2,5-dimethylphenyl)-2-propyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136838517
methyl 7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrimidine-3-carboxylate
CID 136709630
7-(2,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136839493
3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136840994
7-(3,5-dimethylphenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 137011898
5-(2,5-dimethylphenyl)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
CID 136933937
3-methyl-7-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136837494
7-(3,4-dimethoxyphenyl)-3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136837532
3-methyl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136837484
5-(2,5-dimethylphenyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
CID 136710007
7-(3,5-dimethylphenyl)-3-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841233
7-(2-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136840961

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136840983) is 3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is Cc1ccc(C)c(C2CCNc3c(Br)cnn32)c1.
What is the InChIKey of 3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is ZMHZRZFXPLZESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-9-3-4-10(2)11(7-9)13-5-6-16-14-12(15)8-17-18(13)14/h3-4,7-8,13,16H,5-6H2,1-2H3.
What are the key properties of 3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 306.21 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(2,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136840983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).