3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine

C27H22N8 — CID 11604966

IUPAC3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C)cc(-c2cnn3c(-c4cccc(-c5nnn(Cc6ccncc6)n5)c4)ccnc23)c1
InChIInChI=1S/C27H22N8/c1-18-12-19(2)14-23(13-18)24-16-30-35-25(8-11-29-27(24)35)21-4-3-5-22(15-21)26-31-33-34(32-26)17-20-6-9-28-10-7-20/h3-16H,17H2,1-2H3
InChIKeyVLAFZRXDISQTPI-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.78
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine

3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 11604966) has the molecular formula C27H22N8 and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID11604966
Molecular FormulaC27H22N8
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(C)cc(-c2cnn3c(-c4cccc(-c5nnn(Cc6ccncc6)n5)c4)ccnc23)c1
InChIInChI=1S/C27H22N8/c1-18-12-19(2)14-23(13-18)24-16-30-35-25(8-11-29-27(24)35)21-4-3-5-22(15-21)26-31-33-34(32-26)17-20-6-9-28-10-7-20/h3-16H,17H2,1-2H3
InChIKeyVLAFZRXDISQTPI-UHFFFAOYSA-N
XLogP4.78
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-(3-fluorophenyl)tetrazol-2-yl]methyl]pyridine
CID 47037035
7-methoxy-3-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 13465938
7-[3-[2-(2-piperidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine
CID 91615781
3-(4-chlorophenyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 56921519
[7-[3-[2-(2-pyrrolidin-1-ylethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-thiophen-2-ylmethanone
CID 11626945
2-benzyl-5-[5-chloro-1-(3,5-dimethylphenyl)pyrazol-4-yl]tetrazole
CID 90033633
3-(3-chlorophenyl)-7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine
CID 3850835
3-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 56922227
4-methyl-N-[3-(3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]benzenesulfonamide
CID 169372224
2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)tetrazole
CID 7465674
3-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]aniline
CID 119053622
N-[3-[3-[4-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide
CID 11567532

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine (CID 11604966) is 3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine is Cc1cc(C)cc(-c2cnn3c(-c4cccc(-c5nnn(Cc6ccncc6)n5)c4)ccnc23)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is VLAFZRXDISQTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8/c1-18-12-19(2)14-23(13-18)24-16-30-35-25(8-11-29-27(24)35)21-4-3-5-22(15-21)26-31-33-34(32-26)17-20-6-9-28-10-7-20/h3-16H,17H2,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine?
3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 458.53 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-7-[3-[2-(pyridin-4-ylmethyl)tetrazol-5-yl]phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 11604966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).