(7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C13H12N5O2- — CID 135556993

IUPAC(7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCc1ccc([C@@H]2C=C(C(=O)[O-])Nc3nnnn32)cc1
InChIInChI=1S/C13H13N5O2/c1-2-8-3-5-9(6-4-8)11-7-10(12(19)20)14-13-15-16-17-18(11)13/h3-7,11H,2H2,1H3,(H,19,20)(H,14,15,17)/p-1/t11-/m0/s1
InChIKeyRVTURGMEFWMVJU-NSHDSACASA-M
MW270.27 g/mol
LogP-0.12
Rot. Bonds3

About (7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

(7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 135556993) has the molecular formula C13H12N5O2- and a molecular weight of 270.27 g/mol. Its IUPAC name is (7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID135556993
Molecular FormulaC13H12N5O2-
Molecular Weight270.27 g/mol
Exact Mass270.10
IUPAC Name(7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCc1ccc([C@@H]2C=C(C(=O)[O-])Nc3nnnn32)cc1
InChIInChI=1S/C13H13N5O2/c1-2-8-3-5-9(6-4-8)11-7-10(12(19)20)14-13-15-16-17-18(11)13/h3-7,11H,2H2,1H3,(H,19,20)(H,14,15,17)/p-1/t11-/m0/s1
InChIKeyRVTURGMEFWMVJU-NSHDSACASA-M
XLogP-0.12
TPSA95.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135556977
(7S)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763718
(7S)-7-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763714
(7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135763737
(7R)-7-(4-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668421
methyl 6-acetyl-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 651477
(7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668425
7-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135647299
7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135647327
benzyl 7-(4-ethylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135795738
(7S)-7-(3-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668382
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of (7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 135556993) is (7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for (7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for (7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is CCc1ccc([C@@H]2C=C(C(=O)[O-])Nc3nnnn32)cc1.
What is the InChIKey of (7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is RVTURGMEFWMVJU-NSHDSACASA-M. The full InChI is InChI=1S/C13H13N5O2/c1-2-8-3-5-9(6-4-8)11-7-10(12(19)20)14-13-15-16-17-18(11)13/h3-7,11H,2H2,1H3,(H,19,20)(H,14,15,17)/p-1/t11-/m0/s1.
What are the key properties of (7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
(7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 270.27 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 135556993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).