pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C18H21F2N5O3 — CID 136842919

IUPACpentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H21F2N5O3/c1-3-4-5-10-27-16(26)14-11(2)21-18-22-23-24-25(18)15(14)12-6-8-13(9-7-12)28-17(19)20/h6-9,15,17H,3-5,10H2,1-2H3,(H,21,22,24)/t15-/m1/s1
InChIKeyNPKBANQNYUWSLB-OAHLLOKOSA-N
MW393.39 g/mol
LogP3.30
Rot. Bonds8

About pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136842919) has the molecular formula C18H21F2N5O3 and a molecular weight of 393.39 g/mol. Its IUPAC name is pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136842919
Molecular FormulaC18H21F2N5O3
Molecular Weight393.39 g/mol
Exact Mass393.16
IUPAC Namepentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H21F2N5O3/c1-3-4-5-10-27-16(26)14-11(2)21-18-22-23-24-25(18)15(14)12-6-8-13(9-7-12)28-17(19)20/h6-9,15,17H,3-5,10H2,1-2H3,(H,21,22,24)/t15-/m1/s1
InChIKeyNPKBANQNYUWSLB-OAHLLOKOSA-N
XLogP3.30
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136672365
heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719959
heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954
4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 135633104
methyl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929
octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936370
pentyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842912
propan-2-yl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826931
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
heptyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572491
pentyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135573115
2-methoxyethyl 7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633114

Frequently Asked Questions

What is the IUPAC name of pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136842919) is pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OC(F)F)cc1.
What is the InChIKey of pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NPKBANQNYUWSLB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21F2N5O3/c1-3-4-5-10-27-16(26)14-11(2)21-18-22-23-24-25(18)15(14)12-6-8-13(9-7-12)28-17(19)20/h6-9,15,17H,3-5,10H2,1-2H3,(H,21,22,24)/t15-/m1/s1.
What are the key properties of pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 393.39 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136842919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).