4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid

C18H21N5O4 — CID 135633104

IUPAC4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21N5O4/c1-3-4-5-10-27-17(26)14-11(2)19-18-20-21-22-23(18)15(14)12-6-8-13(9-7-12)16(24)25/h6-9,15H,3-5,10H2,1-2H3,(H,24,25)(H,19,20,22)
InChIKeyVPBQVKMFWFZBLQ-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.39
Rot. Bonds7

About 4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid

4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid (PubChem CID 135633104) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
PubChem CID135633104
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H21N5O4/c1-3-4-5-10-27-17(26)14-11(2)19-18-20-21-22-23(18)15(14)12-6-8-13(9-7-12)16(24)25/h6-9,15H,3-5,10H2,1-2H3,(H,24,25)(H,19,20,22)
InChIKeyVPBQVKMFWFZBLQ-UHFFFAOYSA-N
XLogP2.39
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365
heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954
heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719959
octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936370
pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842919
pentyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842912
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
pentyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135573115
methyl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
heptyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572491
2-methoxyethyl (7R)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135814915

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The IUPAC name of 4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid (CID 135633104) is 4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid.
What is the SMILES notation for 4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The canonical SMILES for 4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid is CCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The InChIKey is VPBQVKMFWFZBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-3-4-5-10-27-17(26)14-11(2)19-18-20-21-22-23(18)15(14)12-6-8-13(9-7-12)16(24)25/h6-9,15H,3-5,10H2,1-2H3,(H,24,25)(H,19,20,22).
What are the key properties of 4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid has a molecular weight of 371.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid is sourced from PubChem (CID 135633104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).