(7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid

C15H17N5O4 — CID 136668332

IUPAC(7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCCOc1c(OC)cccc1[C@@H]1C=C(C(=O)O)Nc2nnnn21
InChIInChI=1S/C15H17N5O4/c1-3-7-24-13-9(5-4-6-12(13)23-2)11-8-10(14(21)22)16-15-17-18-19-20(11)15/h4-6,8,11H,3,7H2,1-2H3,(H,21,22)(H,16,17,19)/t11-/m0/s1
InChIKeyRFDPLUHPVWFRES-NSHDSACASA-N
MW331.33 g/mol
LogP1.45
Rot. Bonds6

About (7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid

(7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136668332) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is (7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID136668332
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name(7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCCCOc1c(OC)cccc1[C@@H]1C=C(C(=O)O)Nc2nnnn21
InChIInChI=1S/C15H17N5O4/c1-3-7-24-13-9(5-4-6-12(13)23-2)11-8-10(14(21)22)16-15-17-18-19-20(11)15/h4-6,8,11H,3,7H2,1-2H3,(H,21,22)(H,16,17,19)/t11-/m0/s1
InChIKeyRFDPLUHPVWFRES-NSHDSACASA-N
XLogP1.45
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7R)-7-(2,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135556988
(7S)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763726
7-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135647299
(7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668425
7-(4-butan-2-yloxy-3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135647327
(7R)-7-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763736
7-(2,4-dichlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135756433
(7S)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763718
5-(3-chloro-4-ethoxyphenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4157690
(7R)-7-(2-methoxyphenyl)-2-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135937831
(7S)-7-(3-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668382
(7S)-5-(3-bromophenyl)-7-(2,3-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736307

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of (7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136668332) is (7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for (7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for (7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid is CCCOc1c(OC)cccc1[C@@H]1C=C(C(=O)O)Nc2nnnn21.
What is the InChIKey of (7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is RFDPLUHPVWFRES-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N5O4/c1-3-7-24-13-9(5-4-6-12(13)23-2)11-8-10(14(21)22)16-15-17-18-19-20(11)15/h4-6,8,11H,3,7H2,1-2H3,(H,21,22)(H,16,17,19)/t11-/m0/s1.
What are the key properties of (7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid?
(7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-methoxy-2-propoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136668332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).