(7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid

C12H10BrN5O3 — CID 136668425

IUPAC(7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1ccc([C@H]2C=C(C(=O)O)Nc3nnnn32)cc1Br
InChIInChI=1S/C12H10BrN5O3/c1-21-10-3-2-6(4-7(10)13)9-5-8(11(19)20)14-12-15-16-17-18(9)12/h2-5,9H,1H3,(H,19,20)(H,14,15,17)/t9-/m1/s1
InChIKeyKVJHSGBIQQTXCJ-SECBINFHSA-N
MW352.15 g/mol
LogP1.43
Rot. Bonds3

About (7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid

(7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136668425) has the molecular formula C12H10BrN5O3 and a molecular weight of 352.15 g/mol. Its IUPAC name is (7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136668425
Molecular FormulaC12H10BrN5O3
Molecular Weight352.15 g/mol
Exact Mass351.00
IUPAC Name(7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCOc1ccc([C@H]2C=C(C(=O)O)Nc3nnnn32)cc1Br
InChIInChI=1S/C12H10BrN5O3/c1-21-10-3-2-6(4-7(10)13)9-5-8(11(19)20)14-12-15-16-17-18(9)12/h2-5,9H,1H3,(H,19,20)(H,14,15,17)/t9-/m1/s1
InChIKeyKVJHSGBIQQTXCJ-SECBINFHSA-N
XLogP1.43
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
(7S)-7-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763714
(7R)-7-(2,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135556988
(7S)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763718
(7R)-7-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763736
(7R)-7-(4-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668421
(7S)-7-(3-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668382
(7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192000
(7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135556977
2-methoxyethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633126
(7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668332

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136668425) is (7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid is COc1ccc([C@H]2C=C(C(=O)O)Nc3nnnn32)cc1Br.
What is the InChIKey of (7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is KVJHSGBIQQTXCJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H10BrN5O3/c1-21-10-3-2-6(4-7(10)13)9-5-8(11(19)20)14-12-15-16-17-18(9)12/h2-5,9H,1H3,(H,19,20)(H,14,15,17)/t9-/m1/s1.
What are the key properties of (7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 352.15 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136668425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).