3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid

C19H16FN5O5 — CID 58502138

IUPAC3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
SMILESCOc1cccc(F)c1-n1nnn(C(=O)N(c2cccc(C(=O)O)c2)C2CC2)c1=O
InChIInChI=1S/C19H16FN5O5/c1-30-15-7-3-6-14(20)16(15)24-19(29)25(22-21-24)18(28)23(12-8-9-12)13-5-2-4-11(10-13)17(26)27/h2-7,10,12H,8-9H2,1H3,(H,26,27)
InChIKeyNDSAERVKVQTRMF-UHFFFAOYSA-N
MW413.37 g/mol
LogP1.91
Rot. Bonds5

About 3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid

3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid (PubChem CID 58502138) has the molecular formula C19H16FN5O5 and a molecular weight of 413.37 g/mol. Its IUPAC name is 3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
PubChem CID58502138
Molecular FormulaC19H16FN5O5
Molecular Weight413.37 g/mol
Exact Mass413.11
IUPAC Name3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
SMILESCOc1cccc(F)c1-n1nnn(C(=O)N(c2cccc(C(=O)O)c2)C2CC2)c1=O
InChIInChI=1S/C19H16FN5O5/c1-30-15-7-3-6-14(20)16(15)24-19(29)25(22-21-24)18(28)23(12-8-9-12)13-5-2-4-11(10-13)17(26)27/h2-7,10,12H,8-9H2,1H3,(H,26,27)
InChIKeyNDSAERVKVQTRMF-UHFFFAOYSA-N
XLogP1.91
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[butylsulfanyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 126499090
N-cyclopentyl-4-(2-fluoro-6-methoxyphenyl)-N-[3-[hydroxy-(hydroxyamino)methyl]-4-methoxyphenyl]-5-oxotetrazole-1-carboxamide
CID 88888546
(4-methoxyphenyl)methyl 4-(N-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]anilino)cyclohexane-1-carboxylate
CID 58502315
5-[cyclohexyl-[4-[2-fluoro-6-(2-methoxyethoxy)phenyl]-5-oxotetrazole-1-carbonyl]amino]-2-(2-methoxyethoxy)benzoic acid
CID 58501933
3-[tert-butyl-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazol-1-yl]-hydroxymethyl]amino]benzoic acid
CID 126499001
5-(N-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]anilino)-2-methoxybenzoic acid
CID 126498993
2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
CID 58502231
N-cyclohexyl-4-(2,6-difluorophenyl)-N-(4-methyl-2-phenoxyphenyl)-5-oxotetrazole-1-carboxamide
CID 58501912
N-ethyl-4-(2-fluoro-6-methoxyphenyl)-N-(2-methylphenyl)-5-oxotetrazole-1-carboxamide
CID 58502374
5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 54591150
benzyl 5-[[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]-phosphanylamino]-2-methoxybenzoate
CID 129100493
N-(2-butoxy-5-methylphenyl)-4-(2-fluoro-6-methoxyphenyl)-5-oxo-N-propan-2-yltetrazole-1-carboxamide
CID 90076443

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid (CID 58502138) is 3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid is COc1cccc(F)c1-n1nnn(C(=O)N(c2cccc(C(=O)O)c2)C2CC2)c1=O.
What is the InChIKey of 3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
The InChIKey is NDSAERVKVQTRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O5/c1-30-15-7-3-6-14(20)16(15)24-19(29)25(22-21-24)18(28)23(12-8-9-12)13-5-2-4-11(10-13)17(26)27/h2-7,10,12H,8-9H2,1H3,(H,26,27).
What are the key properties of 3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?
3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid has a molecular weight of 413.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 58502138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).