1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid

C12H10ClFN4O2 — CID 115451940

IUPAC1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C12H10ClFN4O2/c13-9-5-7(14)1-2-8(9)10-15-16-17-18(10)6-12(3-4-12)11(19)20/h1-2,5H,3-4,6H2,(H,19,20)
InChIKeyOBGRFGOGJLATRT-UHFFFAOYSA-N
MW296.69 g/mol
LogP2.00
Rot. Bonds4

About 1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115451940) has the molecular formula C12H10ClFN4O2 and a molecular weight of 296.69 g/mol. Its IUPAC name is 1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID115451940
Molecular FormulaC12H10ClFN4O2
Molecular Weight296.69 g/mol
Exact Mass296.05
IUPAC Name1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cn2nnnc2-c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C12H10ClFN4O2/c13-9-5-7(14)1-2-8(9)10-15-16-17-18(10)6-12(3-4-12)11(19)20/h1-2,5H,3-4,6H2,(H,19,20)
InChIKeyOBGRFGOGJLATRT-UHFFFAOYSA-N
XLogP2.00
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-(2-chlorophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434568
1-[[5-(2-chlorofuran-3-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 106690601
1-[[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447209
1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 107995350
1-[[5-(2-methoxyphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 115451936
1-[[5-(2-methylfuran-3-yl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312649
1-[[5-(4-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 113312688
1-[[5-(5-fluoro-2-pyridinyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 104643317
1-[[5-(2-methoxy-5-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 115452033
1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 115447259
1-[[5-(2-iodophenyl)tetrazol-1-yl]methyl]cyclopentane-1-carboxylic acid
CID 115434677
1-[[5-(6-methyl-4-oxo-1H-pyridin-3-yl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 136812897

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 115451940) is 1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(Cn2nnnc2-c2ccc(F)cc2Cl)CC1.
What is the InChIKey of 1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is OBGRFGOGJLATRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4O2/c13-9-5-7(14)1-2-8(9)10-15-16-17-18(10)6-12(3-4-12)11(19)20/h1-2,5H,3-4,6H2,(H,19,20).
What are the key properties of 1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 296.69 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-chloro-4-fluorophenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115451940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).