benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H20N6O2 — CID 135915769

IUPACbenzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2cnn(C)c2C)n2ncnc2N1
InChIInChI=1S/C19H20N6O2/c1-12-16(18(26)27-10-14-7-5-4-6-8-14)17(15-9-21-24(3)13(15)2)25-19(23-12)20-11-22-25/h4-9,11,17H,10H2,1-3H3,(H,20,22,23)/t17-/m0/s1
InChIKeyHVOZWNBCUDIQRE-KRWDZBQOSA-N
MW364.41 g/mol
LogP2.35
Rot. Bonds4

About benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135915769) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135915769
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Namebenzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)[C@H](c2cnn(C)c2C)n2ncnc2N1
InChIInChI=1S/C19H20N6O2/c1-12-16(18(26)27-10-14-7-5-4-6-8-14)17(15-9-21-24(3)13(15)2)25-19(23-12)20-11-22-25/h4-9,11,17H,10H2,1-3H3,(H,20,22,23)/t17-/m0/s1
InChIKeyHVOZWNBCUDIQRE-KRWDZBQOSA-N
XLogP2.35
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 7-(1,3-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135636284
benzyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790854
benzyl 5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135773771
benzyl (7S)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136783750
benzyl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825657
benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825653
benzyl (7S)-7-[5-bromo-2-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136674586
benzyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136828846
benzyl 7-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826131
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
1-[5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2792920
benzyl 7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825377

Frequently Asked Questions

What is the IUPAC name of benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135915769) is benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2cnn(C)c2C)n2ncnc2N1.
What is the InChIKey of benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HVOZWNBCUDIQRE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-12-16(18(26)27-10-14-7-5-4-6-8-14)17(15-9-21-24(3)13(15)2)25-19(23-12)20-11-22-25/h4-9,11,17H,10H2,1-3H3,(H,20,22,23)/t17-/m0/s1.
What are the key properties of benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7S)-7-(1,5-dimethylpyrazol-4-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135915769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).