benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine

C23H29N3 — CID 161288697

IUPACbenzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine
SMILESCC.CC.Cc1cnn2ccc(-c3ccccc3)nc12.c1ccccc1
InChIInChI=1S/C13H11N3.C6H6.2C2H6/c1-10-9-14-16-8-7-12(15-13(10)16)11-5-3-2-4-6-11;1-2-4-6-5-3-1;2*1-2/h2-9H,1H3;1-6H;2*1-2H3
InChIKeyVGBIKPWUEMLQFJ-UHFFFAOYSA-N
MW347.51 g/mol
LogP6.44
Rot. Bonds1

About benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine

benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine (PubChem CID 161288697) has the molecular formula C23H29N3 and a molecular weight of 347.51 g/mol. Its IUPAC name is benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Namebenzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine
PubChem CID161288697
Molecular FormulaC23H29N3
Molecular Weight347.51 g/mol
Exact Mass347.24
IUPAC Namebenzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine
SMILESCC.CC.Cc1cnn2ccc(-c3ccccc3)nc12.c1ccccc1
InChIInChI=1S/C13H11N3.C6H6.2C2H6/c1-10-9-14-16-8-7-12(15-13(10)16)11-5-3-2-4-6-11;1-2-4-6-5-3-1;2*1-2/h2-9H,1H3;1-6H;2*1-2H3
InChIKeyVGBIKPWUEMLQFJ-UHFFFAOYSA-N
XLogP6.44
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.51
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-methyl-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
CID 142362542
(E)-2-methyl-4-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)but-2-enoic acid
CID 142366069
N,3-dimethyl-N-[(1R)-1-phenylethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 166956715
3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 113433503
methyl 2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylate
CID 134558467
3-methyl-5-(3-methylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 123303911
5-(4-methoxyphenyl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 123855577
2-phenylpyrrolo[1,2-a]pyrimidine
CID 155907012
ethyl 3-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58628329
3-(benzenesulfinyl)-N-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-amine
CID 130451849
8-bromo-7-methyl-2-phenylimidazo[1,2-a]pyridine
CID 134450078
2-(4-phenylphenyl)imidazo[2,1-a]phthalazine
CID 101219543

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine (CID 161288697) is benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine is CC.CC.Cc1cnn2ccc(-c3ccccc3)nc12.c1ccccc1.
What is the InChIKey of benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine?
The InChIKey is VGBIKPWUEMLQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3.C6H6.2C2H6/c1-10-9-14-16-8-7-12(15-13(10)16)11-5-3-2-4-6-11;1-2-4-6-5-3-1;2*1-2/h2-9H,1H3;1-6H;2*1-2H3.
What are the key properties of benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine?
benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine has a molecular weight of 347.51 g/mol, XLogP of 6.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;3-methyl-5-phenylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 161288697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).